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

C23H18ClF2N5O3 — CID 146508294

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146508294) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 146508294
• Molecular Formula: C23H18ClF2N5O3
• Molecular Weight: 485.88 g/mol
• Exact Mass: 485.11
• IUPAC Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2CCC[C@H]1O
• InChI: InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-16-5-3-15(4-6-16)29-22(33)13-8-17(14-10-27-12-28-11-14)20-18(9-13)30-21-19(32)2-1-7-31(20)21/h3-6,8-12,19,32H,1-2,7H2,(H,29,33)/t19-/m1/s1
• InChIKey: AYXCCWLMARXDTG-LJQANCHMSA-N
• XLogP: 4.74
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.88
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146508294) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

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

The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2CCC[C@H]1O.

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

The InChIKey is AYXCCWLMARXDTG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-16-5-3-15(4-6-16)29-22(33)13-8-17(14-10-27-12-28-11-14)20-18(9-13)30-21-19(32)2-1-7-31(20)21/h3-6,8-12,19,32H,1-2,7H2,(H,29,33)/t19-/m1/s1.

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146508294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).