2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

C₃₁H₂₉F₂N₃O₃ — CID 177029761

About 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (PubChem CID 177029761) has the molecular formula C₃₁H₂₉F₂N₃O₃ and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
• PubChem CID: 177029761
• Molecular Formula: C₃₁H₂₉F₂N₃O₃
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1cccc(Cc2cc(CN3CCCC3)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C31H29F2N3O3/c32-26-7-4-8-27(33)29(26)30(37)35-28(31(38)39)17-21-6-3-5-20(13-21)14-24-16-22(19-36-11-1-2-12-36)15-23-9-10-34-18-25(23)24/h3-10,13,15-16,18,28H,1-2,11-12,14,17,19H2,(H,35,37)(H,38,39)
• InChIKey: LXWBLPKUTWKXAR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (CID 177029761) is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is O=C(NC(Cc1cccc(Cc2cc(CN3CCCC3)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F.

What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?

The InChIKey is LXWBLPKUTWKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O3/c32-26-7-4-8-27(33)29(26)30(37)35-28(31(38)39)17-21-6-3-5-20(13-21)14-24-16-22(19-36-11-1-2-12-36)15-23-9-10-34-18-25(23)24/h3-10,13,15-16,18,28H,1-2,11-12,14,17,19H2,(H,35,37)(H,38,39).

What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 529.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177029761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177029761 — identifiers, structure, computed properties (public domain)

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