N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H31F2N7O2 — CID 168988856

About N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988856) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988856
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)C1N(C)c2ccc(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)c(N3CCC(N)C3)c2N1C
• InChI: InChI=1S/C27H31F2N7O2/c1-15(2)27-33(3)21-10-8-19(24(25(21)34(27)4)35-13-12-16(30)14-35)31-26(38)20-9-11-22(37)36(32-20)23-17(28)6-5-7-18(23)29/h5-11,15-16,27H,12-14,30H2,1-4H3,(H,31,38)
• InChIKey: AIMKYFSKJGNUEX-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988856) is N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)C1N(C)c2ccc(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)c(N3CCC(N)C3)c2N1C.

What is the InChIKey of N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is AIMKYFSKJGNUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-15(2)27-33(3)21-10-8-19(24(25(21)34(27)4)35-13-12-16(30)14-35)31-26(38)20-9-11-22(37)36(32-20)23-17(28)6-5-7-18(23)29/h5-11,15-16,27H,12-14,30H2,1-4H3,(H,31,38).

What are the key properties of N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).