4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C179H195F19N12O36 — CID 167641840

IUPAC4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(C)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O
InChIInChI=1S/5C30H33F3N2O6.C29H30F4N2O6/c3*1-17-5-7-19(8-6-17)26-27-21(28(3,34)16-41-27)14-25(35-26)29(38,30(31,32)33)12-11-22(37)20-9-10-23(24(13-20)39-4)40-15-18(2)36;2*1-18-4-6-19(7-5-18)26-27-21(28(2,16-34)17-41-27)15-25(35-26)29(38,30(31,32)33)11-10-22(37)20-8-9-23(40-13-12-36)24(14-20)39-3;1-16-12-18(4-6-20(16)30)25-26-19(27(2,34)15-41-26)14-24(35-25)28(38,29(31,32)33)9-8-21(37)17-5-7-22(40-11-10-36)23(13-17)39-3/h3*5-10,13-14,18,36,38H,11-12,15-16,34H2,1-4H3;2*4-9,14-15,36,38H,10-13,16-17,34H2,1-3H3;4-7,12-14,36,38H,8-11,15,34H2,1-3H3/t18-,28+,29+;18-,28+,29-;18-,28-,29+;2*28?,29-;/m00010./s1
InChIKeyPGRAONHEAUKDLB-HMNYDGPBSA-N
MW3451.54 g/mol
LogP27.89
Rot. Bonds62

About 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 167641840) has the molecular formula C179H195F19N12O36 and a molecular weight of 3451.54 g/mol. Its IUPAC name is 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
PubChem CID167641840
Molecular FormulaC179H195F19N12O36
Molecular Weight3451.54 g/mol
Exact Mass3449.35
IUPAC Name4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(C)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O
InChIInChI=1S/5C30H33F3N2O6.C29H30F4N2O6/c3*1-17-5-7-19(8-6-17)26-27-21(28(3,34)16-41-27)14-25(35-26)29(38,30(31,32)33)12-11-22(37)20-9-10-23(24(13-20)39-4)40-15-18(2)36;2*1-18-4-6-19(7-5-18)26-27-21(28(2,16-34)17-41-27)15-25(35-26)29(38,30(31,32)33)11-10-22(37)20-8-9-23(40-13-12-36)24(14-20)39-3;1-16-12-18(4-6-20(16)30)25-26-19(27(2,34)15-41-26)14-24(35-25)28(38,29(31,32)33)9-8-21(37)17-5-7-22(40-11-10-36)23(13-17)39-3/h3*5-10,13-14,18,36,38H,11-12,15-16,34H2,1-4H3;2*4-9,14-15,36,38H,10-13,16-17,34H2,1-3H3;4-7,12-14,36,38H,8-11,15,34H2,1-3H3/t18-,28+,29+;18-,28+,29-;18-,28-,29+;2*28?,29-;/m00010./s1
InChIKeyPGRAONHEAUKDLB-HMNYDGPBSA-N
XLogP27.89
TPSA744.78 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds62
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003451.54
LogP ≤ 527.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Analyze 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The IUPAC name of 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 167641840) is 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(C)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OCC3(C)CN)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OC[C@H](C)O.
What is the InChIKey of 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The InChIKey is PGRAONHEAUKDLB-HMNYDGPBSA-N. The full InChI is InChI=1S/5C30H33F3N2O6.C29H30F4N2O6/c3*1-17-5-7-19(8-6-17)26-27-21(28(3,34)16-41-27)14-25(35-26)29(38,30(31,32)33)12-11-22(37)20-9-10-23(24(13-20)39-4)40-15-18(2)36;2*1-18-4-6-19(7-5-18)26-27-21(28(2,16-34)17-41-27)15-25(35-26)29(38,30(31,32)33)11-10-22(37)20-8-9-23(40-13-12-36)24(14-20)39-3;1-16-12-18(4-6-20(16)30)25-26-19(27(2,34)15-41-26)14-24(35-25)28(38,29(31,32)33)9-8-21(37)17-5-7-22(40-11-10-36)23(13-17)39-3/h3*5-10,13-14,18,36,38H,11-12,15-16,34H2,1-4H3;2*4-9,14-15,36,38H,10-13,16-17,34H2,1-3H3;4-7,12-14,36,38H,8-11,15,34H2,1-3H3/t18-,28+,29+;18-,28+,29-;18-,28-,29+;2*28?,29-;/m00010./s1.
What are the key properties of 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 3451.54 g/mol, XLogP of 27.89, 62 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4R)-4-[3-(aminomethyl)-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3R)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4R)-4-[(3S)-3-amino-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2S)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 167641840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).