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

C26H15F8N3O4 — CID 177292276

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid (PubChem CID 177292276) has the molecular formula C26H15F8N3O4 and a molecular weight of 585.41 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
• PubChem CID: 177292276
• Molecular Formula: C26H15F8N3O4
• Molecular Weight: 585.41 g/mol
• Exact Mass: 585.09
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1cccc2c(-n3cc(C(F)(F)F)c(C(F)(F)F)cc3=O)nccc12)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C26H15F8N3O4/c27-17-5-2-6-18(28)21(17)23(39)36-19(24(40)41)9-12-3-1-4-14-13(12)7-8-35-22(14)37-11-16(26(32,33)34)15(10-20(37)38)25(29,30)31/h1-8,10-11,19H,9H2,(H,36,39)(H,40,41)/t19-/m0/s1
• InChIKey: ABZMRPPSWIBPII-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid (CID 177292276) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1cccc2c(-n3cc(C(F)(F)F)c(C(F)(F)F)cc3=O)nccc12)C(=O)O)c1c(F)cccc1F.

What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid?

The InChIKey is ABZMRPPSWIBPII-IBGZPJMESA-N. The full InChI is InChI=1S/C26H15F8N3O4/c27-17-5-2-6-18(28)21(17)23(39)36-19(24(40)41)9-12-3-1-4-14-13(12)7-8-35-22(14)37-11-16(26(32,33)34)15(10-20(37)38)25(29,30)31/h1-8,10-11,19H,9H2,(H,36,39)(H,40,41)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid?

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 585.41 g/mol, XLogP of 5.13, 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-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 177292276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).