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

C23H18ClF2N5O3 — CID 146507920

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

(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146507920) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
• PubChem CID: 146507920
• Molecular Formula: C23H18ClF2N5O3
• Molecular Weight: 485.88 g/mol
• Exact Mass: 485.11
• IUPAC Name: (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-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)nc1n2CC[C@H](O)C1
• InChI: InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-17-3-1-15(2-4-17)29-22(33)13-7-18(14-10-27-12-28-11-14)21-19(8-13)30-20-9-16(32)5-6-31(20)21/h1-4,7-8,10-12,16,32H,5-6,9H2,(H,29,33)/t16-/m0/s1
• InChIKey: PEULMECLCHWIRA-INIZCTEOSA-N
• XLogP: 4.22
• 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	4.22
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 (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?

The IUPAC name of (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146507920) is (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

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

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

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

The InChIKey is PEULMECLCHWIRA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-17-3-1-15(2-4-17)29-22(33)13-7-18(14-10-27-12-28-11-14)21-19(8-13)30-20-9-16(32)5-6-31(20)21/h1-4,7-8,10-12,16,32H,5-6,9H2,(H,29,33)/t16-/m0/s1.

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

(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-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 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146507920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).