(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one

C30H29F4N3O5 — CID 159840042

IUPAC(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccn(CCO)c12
InChIInChI=1S/C30H29F4N3O5/c1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2/h3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3/t28-,29-/m1/s1
InChIKeyGNLRXZFQIBNRLK-FQLXRVMXSA-N
MW587.57 g/mol
LogP4.82
Rot. Bonds9

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one (PubChem CID 159840042) has the molecular formula C30H29F4N3O5 and a molecular weight of 587.57 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one
PubChem CID159840042
Molecular FormulaC30H29F4N3O5
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccn(CCO)c12
InChIInChI=1S/C30H29F4N3O5/c1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2/h3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3/t28-,29-/m1/s1
InChIKeyGNLRXZFQIBNRLK-FQLXRVMXSA-N
XLogP4.82
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one with MolForge

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Related Compounds

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157438514
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
CID 158028689
N-[2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-5-(2-hydroxyethoxy)-4-methoxypyridine-2-carboxamide
CID 139332085
N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 159966612
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158034139
6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoyl]-8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 162049436
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(4-methoxy-5-methyl-2-pyridinyl)pentan-1-one
CID 162192214
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 122503109
N-[2-(3-amino-3-methyl-7-pyridin-4-yl-2H-furo[2,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502799
3-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoyl]-1-methoxy-5,7-dihydrocyclopenta[c]pyridin-6-one
CID 158860415
N-[2-[(3S)-3-amino-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323035

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one (CID 159840042) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccn(CCO)c12.
What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?
The InChIKey is GNLRXZFQIBNRLK-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29F4N3O5/c1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2/h3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one has a molecular weight of 587.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one is sourced from PubChem (CID 159840042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).