[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid

C26H20ClFN6O3 — CID 134362755

About [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid

[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid (PubChem CID 134362755) has the molecular formula C26H20ClFN6O3 and a molecular weight of 518.94 g/mol. Its IUPAC name is [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
• PubChem CID: 134362755
• Molecular Formula: C26H20ClFN6O3
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.13
• IUPAC Name: [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
• SMILES: CC(C)c1nc2c(C(N)=O)cc(-c3ccnc(NC(=O)O)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
• InChI: InChI=1S/C26H20ClFN6O3/c1-12(2)25-33-22-15(24(29)35)9-14(13-5-7-30-20(11-13)32-26(36)37)10-19(22)34(25)18-6-8-31-23-16(27)3-4-17(28)21(18)23/h3-12H,1-2H3,(H2,29,35)(H,30,32)(H,36,37)
• InChIKey: WRBGSVDUUWNSSL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid?

The IUPAC name of [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid (CID 134362755) is [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid?

The canonical SMILES for [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid is CC(C)c1nc2c(C(N)=O)cc(-c3ccnc(NC(=O)O)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.

What is the InChIKey of [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid?

The InChIKey is WRBGSVDUUWNSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O3/c1-12(2)25-33-22-15(24(29)35)9-14(13-5-7-30-20(11-13)32-26(36)37)10-19(22)34(25)18-6-8-31-23-16(27)3-4-17(28)21(18)23/h3-12H,1-2H3,(H2,29,35)(H,30,32)(H,36,37).

What are the key properties of [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid?

[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid has a molecular weight of 518.94 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 134362755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).