(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

C24H20ClF2N5O2 — CID 161337360

About (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 161337360) has the molecular formula C24H20ClF2N5O2 and a molecular weight of 483.91 g/mol. Its IUPAC name is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 161337360
• Molecular Formula: C24H20ClF2N5O2
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.13
• IUPAC Name: (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• SMILES: C[C@@H]1CCn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c32)C1
• InChI: InChI=1S/C24H20ClF2N5O2/c1-14-8-10-32-21(11-14)30-20-13-15(12-18(22(20)32)19-3-2-9-28-31-19)23(33)29-16-4-6-17(7-5-16)34-24(25,26)27/h2-7,9,12-14H,8,10-11H2,1H3,(H,29,33)/t14-/m1/s1
• InChIKey: VKFSCQBPXBHXHL-CQSZACIVSA-N
• XLogP: 5.50
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The IUPAC name of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 161337360) is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

What is the SMILES notation for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The canonical SMILES for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is C[C@@H]1CCn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c32)C1.

What is the InChIKey of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The InChIKey is VKFSCQBPXBHXHL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2/c1-14-8-10-32-21(11-14)30-20-13-15(12-18(22(20)32)19-3-2-9-28-31-19)23(33)29-16-4-6-17(7-5-16)34-24(25,26)27/h2-7,9,12-14H,8,10-11H2,1H3,(H,29,33)/t14-/m1/s1.

What are the key properties of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 161337360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).