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

C22H18ClF2N5O3 — CID 146507926

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

(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146507926) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 146507926
• Molecular Formula: C22H18ClF2N5O3
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.11
• IUPAC Name: (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-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)nc1n2CCC[C@@H]1O
• InChI: InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-14-5-3-13(4-6-14)27-21(32)12-10-15(16-7-8-26-29-16)19-17(11-12)28-20-18(31)2-1-9-30(19)20/h3-8,10-11,18,31H,1-2,9H2,(H,26,29)(H,27,32)/t18-/m0/s1
• InChIKey: RQGWLSGIZDXUSB-SFHVURJKSA-N
• XLogP: 4.67
• 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	4.67
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 (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The IUPAC name of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146507926) is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

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

The canonical SMILES for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-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)nc1n2CCC[C@@H]1O.

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

The InChIKey is RQGWLSGIZDXUSB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-14-5-3-13(4-6-14)27-21(32)12-10-15(16-7-8-26-29-16)19-17(11-12)28-20-18(31)2-1-9-30(19)20/h3-8,10-11,18,31H,1-2,9H2,(H,26,29)(H,27,32)/t18-/m0/s1.

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

(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-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 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146507926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).