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

C22H18ClF2N5O3 — CID 146507919

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

(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146507919) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 146507919
• Molecular Formula: C22H18ClF2N5O3
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.11
• IUPAC Name: (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-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)nc1n2CC[C@@H](O)C1
• InChI: InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-15-3-1-13(2-4-15)27-21(32)12-9-16(17-5-7-26-29-17)20-18(10-12)28-19-11-14(31)6-8-30(19)20/h1-5,7,9-10,14,31H,6,8,11H2,(H,26,29)(H,27,32)/t14-/m1/s1
• InChIKey: CPQRGHWPGXQGMN-CQSZACIVSA-N
• XLogP: 4.15
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.87
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The IUPAC name of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146507919) is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-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-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The canonical SMILES for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-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)nc1n2CC[C@@H](O)C1.

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

The InChIKey is CPQRGHWPGXQGMN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-15-3-1-13(2-4-15)27-21(32)12-9-16(17-5-7-26-29-17)20-18(10-12)28-19-11-14(31)6-8-30(19)20/h1-5,7,9-10,14,31H,6,8,11H2,(H,26,29)(H,27,32)/t14-/m1/s1.

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

(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 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-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146507919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).