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

C32H26F8N4O4 — CID 146566812

IUPAC(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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)cc(N4CCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C32H26F8N4O4/c1-15-11-20(31(35,36)37)25(29(46)43(15)2)19-8-7-16(18-5-3-9-41-27(18)19)12-23(30(47)48)42-28(45)26-21(33)13-17(14-22(26)34)44-10-4-6-24(44)32(38,39)40/h3,5,7-9,11,13-14,23-24H,4,6,10,12H2,1-2H3,(H,42,45)(H,47,48)/t23-,24+/m0/s1
InChIKeyJOSSXYHLBRBZIO-BJKOFHAPSA-N
MW682.57 g/mol
LogP6.16
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566812) has the molecular formula C32H26F8N4O4 and a molecular weight of 682.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566812
Molecular FormulaC32H26F8N4O4
Molecular Weight682.57 g/mol
Exact Mass682.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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)cc(N4CCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C32H26F8N4O4/c1-15-11-20(31(35,36)37)25(29(46)43(15)2)19-8-7-16(18-5-3-9-41-27(18)19)12-23(30(47)48)42-28(45)26-21(33)13-17(14-22(26)34)44-10-4-6-24(44)32(38,39)40/h3,5,7-9,11,13-14,23-24H,4,6,10,12H2,1-2H3,(H,42,45)(H,47,48)/t23-,24+/m0/s1
InChIKeyJOSSXYHLBRBZIO-BJKOFHAPSA-N
XLogP6.16
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566812) is (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]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)cc(N4CCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is JOSSXYHLBRBZIO-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H26F8N4O4/c1-15-11-20(31(35,36)37)25(29(46)43(15)2)19-8-7-16(18-5-3-9-41-27(18)19)12-23(30(47)48)42-28(45)26-21(33)13-17(14-22(26)34)44-10-4-6-24(44)32(38,39)40/h3,5,7-9,11,13-14,23-24H,4,6,10,12H2,1-2H3,(H,42,45)(H,47,48)/t23-,24+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 682.57 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).