N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide

C29H23ClF3N5O3 — CID 146458624

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide
SMILESCOc1ccc(Cn2ncc(F)c2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cc1
InChIInChI=1S/C29H23ClF3N5O3/c1-40-21-8-2-17(3-9-21)15-38-26(24(31)14-35-38)23-12-18(13-25-27(23)37(16-34-25)20-6-7-20)28(39)36-19-4-10-22(11-5-19)41-29(30,32)33/h2-5,8-14,16,20H,6-7,15H2,1H3,(H,36,39)
InChIKeyOGSIOSINNWFCFO-UHFFFAOYSA-N
MW581.98 g/mol
LogP6.85
Rot. Bonds9

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide (PubChem CID 146458624) has the molecular formula C29H23ClF3N5O3 and a molecular weight of 581.98 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide
PubChem CID146458624
Molecular FormulaC29H23ClF3N5O3
Molecular Weight581.98 g/mol
Exact Mass581.14
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide
SMILESCOc1ccc(Cn2ncc(F)c2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cc1
InChIInChI=1S/C29H23ClF3N5O3/c1-40-21-8-2-17(3-9-21)15-38-26(24(31)14-35-38)23-12-18(13-25-27(23)37(16-34-25)20-6-7-20)28(39)36-19-4-10-22(11-5-19)41-29(30,32)33/h2-5,8-14,16,20H,6-7,15H2,1H3,(H,36,39)
InChIKeyOGSIOSINNWFCFO-UHFFFAOYSA-N
XLogP6.85
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide (CID 146458624) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide is COc1ccc(Cn2ncc(F)c2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide?
The InChIKey is OGSIOSINNWFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N5O3/c1-40-21-8-2-17(3-9-21)15-38-26(24(31)14-35-38)23-12-18(13-25-27(23)37(16-34-25)20-6-7-20)28(39)36-19-4-10-22(11-5-19)41-29(30,32)33/h2-5,8-14,16,20H,6-7,15H2,1H3,(H,36,39).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide has a molecular weight of 581.98 g/mol, XLogP of 6.85, 9 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-cyclopropyl-7-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146458624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).