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

C33H31F5N4O4 — CID 158199604

About (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 158199604) has the molecular formula C33H31F5N4O4 and a molecular weight of 642.63 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
• PubChem CID: 158199604
• Molecular Formula: C33H31F5N4O4
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.23
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
• InChI: InChI=1S/C33H31F5N4O4/c1-17-7-4-5-12-42(17)20-15-24(34)28(25(35)16-20)30(43)40-26(32(45)46)14-19-9-10-22(29-21(19)8-6-11-39-29)27-23(33(36,37)38)13-18(2)41(3)31(27)44/h6,8-11,13,15-17,26H,4-5,7,12,14H2,1-3H3,(H,40,43)(H,45,46)/t17-,26-/m0/s1
• InChIKey: OIIYHRMLRCMREE-QLXKLKPCSA-N
• XLogP: 6.01
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 158199604) is (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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(N4CCCC[C@@H]4C)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?

The InChIKey is OIIYHRMLRCMREE-QLXKLKPCSA-N. The full InChI is InChI=1S/C33H31F5N4O4/c1-17-7-4-5-12-42(17)20-15-24(34)28(25(35)16-20)30(43)40-26(32(45)46)14-19-9-10-22(29-21(19)8-6-11-39-29)27-23(33(36,37)38)13-18(2)41(3)31(27)44/h6,8-11,13,15-17,26H,4-5,7,12,14H2,1-3H3,(H,40,43)(H,45,46)/t17-,26-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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 642.63 g/mol, XLogP of 6.01, 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-[(2S)-2-methylpiperidin-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 158199604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).