N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H17ClF2N6O2 — CID 146509062

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146509062) has the molecular formula C23H17ClF2N6O2 and a molecular weight of 482.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• PubChem CID: 146509062
• Molecular Formula: C23H17ClF2N6O2
• Molecular Weight: 482.88 g/mol
• Exact Mass: 482.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• SMILES: C[C@H](CC#N)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
• InChI: InChI=1S/C23H17ClF2N6O2/c1-14(6-7-27)32-13-30-20-9-15(8-19(21(20)32)16-10-28-12-29-11-16)22(33)31-17-2-4-18(5-3-17)34-23(24,25)26/h2-5,8-14H,6H2,1H3,(H,31,33)/t14-/m1/s1
• InChIKey: GTCGKSKFLJXACX-CQSZACIVSA-N
• XLogP: 5.39
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.88
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146509062) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@H](CC#N)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The InChIKey is GTCGKSKFLJXACX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H17ClF2N6O2/c1-14(6-7-27)32-13-30-20-9-15(8-19(21(20)32)16-10-28-12-29-11-16)22(33)31-17-2-4-18(5-3-17)34-23(24,25)26/h2-5,8-14H,6H2,1H3,(H,31,33)/t14-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 482.88 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146509062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).