N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

C29H31ClF2N6O7 — CID 156807739

About N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 156807739) has the molecular formula C29H31ClF2N6O7 and a molecular weight of 649.05 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 156807739
• Molecular Formula: C29H31ClF2N6O7
• Molecular Weight: 649.05 g/mol
• Exact Mass: 648.19
• IUPAC Name: N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5(O)CNC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO
• InChI: InChI=1S/C28H29ClF2N6O5.CH2O2/c1-35-20(18-5-6-21(42-2)24(31)23(18)30)13-33-25(35)26(39)34-16-3-4-17(19(29)11-16)27(40)37-9-7-36(8-10-37)22(38)12-28(41)14-32-15-28;2-1-3/h3-6,11,13,32,41H,7-10,12,14-15H2,1-2H3,(H,34,39);1H,(H,2,3)
• InChIKey: BEPPPUWLRHIDTP-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.05
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (CID 156807739) is N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5(O)CNC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO.

What is the InChIKey of N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is BEPPPUWLRHIDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O5.CH2O2/c1-35-20(18-5-6-21(42-2)24(31)23(18)30)13-33-25(35)26(39)34-16-3-4-17(19(29)11-16)27(40)37-9-7-36(8-10-37)22(38)12-28(41)14-32-15-28;2-1-3/h3-6,11,13,32,41H,7-10,12,14-15H2,1-2H3,(H,34,39);1H,(H,2,3).

What are the key properties of N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 649.05 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 156807739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).