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

C23H20ClF2N5O3 — CID 146507803

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507803) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• PubChem CID: 146507803
• Molecular Formula: C23H20ClF2N5O3
• Molecular Weight: 487.89 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• SMILES: COC[C@H](C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
• InChI: InChI=1S/C23H20ClF2N5O3/c1-14(11-33-2)31-13-29-20-8-15(7-19(21(20)31)16-9-27-12-28-10-16)22(32)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,12-14H,11H2,1-2H3,(H,30,32)/t14-/m0/s1
• InChIKey: CHEWGTPWZMEDRP-AWEZNQCLSA-N
• XLogP: 5.12
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.89
LogP ≤ 5	5.12
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-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507803) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

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

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

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

The InChIKey is CHEWGTPWZMEDRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-14(11-33-2)31-13-29-20-8-15(7-19(21(20)31)16-9-27-12-28-10-16)22(32)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,12-14H,11H2,1-2H3,(H,30,32)/t14-/m0/s1.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 5.12, 8 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-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).