(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C27H20F5N3O4 — CID 146614487

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C27H20F5N3O4/c1-13-11-17(27(30,31)32)21(25(37)35(13)2)16-9-8-14(15-5-4-10-33-23(15)16)12-20(26(38)39)34-24(36)22-18(28)6-3-7-19(22)29/h3-11,20H,12H2,1-2H3,(H,34,36)(H,38,39)/t20-/m0/s1
InChIKeyFCLZLUASTSLPQP-FQEVSTJZSA-N
MW545.46 g/mol
LogP4.63
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614487) has the molecular formula C27H20F5N3O4 and a molecular weight of 545.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146614487
Molecular FormulaC27H20F5N3O4
Molecular Weight545.46 g/mol
Exact Mass545.14
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C27H20F5N3O4/c1-13-11-17(27(30,31)32)21(25(37)35(13)2)16-9-8-14(15-5-4-10-33-23(15)16)12-20(26(38)39)34-24(36)22-18(28)6-3-7-19(22)29/h3-11,20H,12H2,1-2H3,(H,34,36)(H,38,39)/t20-/m0/s1
InChIKeyFCLZLUASTSLPQP-FQEVSTJZSA-N
XLogP4.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614487) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is FCLZLUASTSLPQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20F5N3O4/c1-13-11-17(27(30,31)32)21(25(37)35(13)2)16-9-8-14(15-5-4-10-33-23(15)16)12-20(26(38)39)34-24(36)22-18(28)6-3-7-19(22)29/h3-11,20H,12H2,1-2H3,(H,34,36)(H,38,39)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 545.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).