(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

C26H22F7N3O4 — CID 162192214

IUPAC(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
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ncc1C
InChIInChI=1S/C26H22F7N3O4/c1-13-11-35-17(10-19(13)39-2)18(37)7-8-24(38,26(31,32)33)20-9-16-22(40-12-23(16,34)25(28,29)30)21(36-20)14-3-5-15(27)6-4-14/h3-6,9-11,38H,7-8,12,34H2,1-2H3/t23-,24-/m0/s1
InChIKeyZQLLOPLDFOCXNE-ZEQRLZLVSA-N
MW573.47 g/mol
LogP5.12
Rot. Bonds7

About (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

(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 (PubChem CID 162192214) has the molecular formula C26H22F7N3O4 and a molecular weight of 573.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162192214
Molecular FormulaC26H22F7N3O4
Molecular Weight573.47 g/mol
Exact Mass573.15
IUPAC Name(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
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ncc1C
InChIInChI=1S/C26H22F7N3O4/c1-13-11-35-17(10-19(13)39-2)18(37)7-8-24(38,26(31,32)33)20-9-16-22(40-12-23(16,34)25(28,29)30)21(36-20)14-3-5-15(27)6-4-14/h3-6,9-11,38H,7-8,12,34H2,1-2H3/t23-,24-/m0/s1
InChIKeyZQLLOPLDFOCXNE-ZEQRLZLVSA-N
XLogP5.12
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(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
(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-[(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)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 160784339
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
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-methoxy-1,3-benzoxazole-6-carboxamide
CID 166688108
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
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
N-[2-[3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
CID 166680777
8-methoxy-N-[3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
CID 166783151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)ncc1C.
What is the InChIKey of (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?
The InChIKey is ZQLLOPLDFOCXNE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H22F7N3O4/c1-13-11-35-17(10-19(13)39-2)18(37)7-8-24(38,26(31,32)33)20-9-16-22(40-12-23(16,34)25(28,29)30)21(36-20)14-3-5-15(27)6-4-14/h3-6,9-11,38H,7-8,12,34H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162192214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).