N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

C22H18ClF2N5O2 — CID 146458577

About N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146458577) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 146458577
• Molecular Formula: C22H18ClF2N5O2
• Molecular Weight: 457.87 g/mol
• Exact Mass: 457.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2CCCC1
• InChI: InChI=1S/C22H18ClF2N5O2/c23-22(24,25)32-15-6-4-14(5-7-15)27-21(31)13-11-16(17-8-9-26-29-17)20-18(12-13)28-19-3-1-2-10-30(19)20/h4-9,11-12H,1-3,10H2,(H,26,29)(H,27,31)
• InChIKey: YNNLHGZKHWLMGW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.87
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146458577) is N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2CCCC1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The InChIKey is YNNLHGZKHWLMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c23-22(24,25)32-15-6-4-14(5-7-15)27-21(31)13-11-16(17-8-9-26-29-17)20-18(12-13)28-19-3-1-2-10-30(19)20/h4-9,11-12H,1-3,10H2,(H,26,29)(H,27,31).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146458577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).