(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

C27H24F3N3O5 — CID 146366257

IUPAC(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H24F3N3O5/c1-14-12-18(27(28,29)30)21(25(35)33(14)2)16-10-8-15(9-11-16)13-20(26(36)37)32-24(34)22-23(38-3)17-6-4-5-7-19(17)31-22/h4-12,20,31H,13H2,1-3H3,(H,32,34)(H,36,37)/t20-/m0/s1
InChIKeyVWQJQJNIEQXSRX-FQEVSTJZSA-N
MW527.50 g/mol
LogP4.30
Rot. Bonds7

About (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 146366257) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID146366257
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H24F3N3O5/c1-14-12-18(27(28,29)30)21(25(35)33(14)2)16-10-8-15(9-11-16)13-20(26(36)37)32-24(34)22-23(38-3)17-6-4-5-7-19(17)31-22/h4-12,20,31H,13H2,1-3H3,(H,32,34)(H,36,37)/t20-/m0/s1
InChIKeyVWQJQJNIEQXSRX-FQEVSTJZSA-N
XLogP4.30
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 146366257) is (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is COc1c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is VWQJQJNIEQXSRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-14-12-18(27(28,29)30)21(25(35)33(14)2)16-10-8-15(9-11-16)13-20(26(36)37)32-24(34)22-23(38-3)17-6-4-5-7-19(17)31-22/h4-12,20,31H,13H2,1-3H3,(H,32,34)(H,36,37)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 146366257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).