(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

C29H22F7N3O4 — CID 158028689

IUPAC(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
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C29H22F7N3O4/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15/h2-7,10-13,41H,8-9,14,37H2,1H3/t26-,27+/m1/s1
InChIKeyJJQPRIDUYFKLNY-SXOMAYOGSA-N
MW609.50 g/mol
LogP5.97
Rot. Bonds7

About (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

(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 (PubChem CID 158028689) has the molecular formula C29H22F7N3O4 and a molecular weight of 609.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158028689
Molecular FormulaC29H22F7N3O4
Molecular Weight609.50 g/mol
Exact Mass609.15
IUPAC Name(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
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C29H22F7N3O4/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15/h2-7,10-13,41H,8-9,14,37H2,1H3/t26-,27+/m1/s1
InChIKeyJJQPRIDUYFKLNY-SXOMAYOGSA-N
XLogP5.97
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 166680706
(3R)-7-(4-fluorophenyl)-N-hydroxy-5-[(2S)-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167678105
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-3-methyl-N-[(1-methylcyclopropyl)methyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167697992
(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
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 166688325
8-methoxy-N-[3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 167023773
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[8-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167588915
8-cyclopropyloxy-N-[3,3,3-trifluoro-2-[(3S)-7-(4-fluorophenyl)-3-methyl-3-(1H-pyrazol-5-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 167023778
(3R)-5-[(2S)-5-[8-(1-amino-1-oxopropan-2-yl)oxyquinolin-6-yl]-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167580517
8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 156872657
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12.
What is the InChIKey of (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?
The InChIKey is JJQPRIDUYFKLNY-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H22F7N3O4/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15/h2-7,10-13,41H,8-9,14,37H2,1H3/t26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.50 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158028689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).