(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one

C31H31FN4O5 — CID 165024002

IUPAC(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)ccc1OC1CC1
InChIInChI=1S/C31H31FN4O5/c1-30(36-17-33-34-18-36)16-40-29-23(30)15-27(35-28(29)19-4-7-21(32)8-5-19)31(2,38)13-12-24(37)20-6-11-25(26(14-20)39-3)41-22-9-10-22/h4-8,11,14-15,17-18,22,38H,9-10,12-13,16H2,1-3H3/t30-,31-/m0/s1
InChIKeyXTIBYROTGWPHTR-CONSDPRKSA-N
MW558.61 g/mol
LogP5.06
Rot. Bonds10

About (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one

(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (PubChem CID 165024002) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
PubChem CID165024002
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)ccc1OC1CC1
InChIInChI=1S/C31H31FN4O5/c1-30(36-17-33-34-18-36)16-40-29-23(30)15-27(35-28(29)19-4-7-21(32)8-5-19)31(2,38)13-12-24(37)20-6-11-25(26(14-20)39-3)41-22-9-10-22/h4-8,11,14-15,17-18,22,38H,9-10,12-13,16H2,1-3H3/t30-,31-/m0/s1
InChIKeyXTIBYROTGWPHTR-CONSDPRKSA-N
XLogP5.06
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
CID 147267438
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
CID 147283184
4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one
CID 159209169
2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
CID 164740601
2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 164740604
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 164740610
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
CID 164740618
2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3-methoxybenzamide
CID 164740628
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
CID 164740633
2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3-methoxybenzamide
CID 164740647
(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
CID 164956351
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 164961102

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (CID 165024002) is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one is COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)ccc1OC1CC1.
What is the InChIKey of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The InChIKey is XTIBYROTGWPHTR-CONSDPRKSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-30(36-17-33-34-18-36)16-40-29-23(30)15-27(35-28(29)19-4-7-21(32)8-5-19)31(2,38)13-12-24(37)20-6-11-25(26(14-20)39-3)41-22-9-10-22/h4-8,11,14-15,17-18,22,38H,9-10,12-13,16H2,1-3H3/t30-,31-/m0/s1.
What are the key properties of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one has a molecular weight of 558.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one is sourced from PubChem (CID 165024002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).