3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide

C29H22FN5O — CID 70964233

IUPAC3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc(Cn4cc5ccccc5n4)cc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C29H22FN5O/c1-19-31-27-15-8-21(16-28(27)35(19)25-13-9-23(30)10-14-25)29(36)32-24-11-6-20(7-12-24)17-34-18-22-4-2-3-5-26(22)33-34/h2-16,18H,17H2,1H3,(H,32,36)
InChIKeyHXQVYIIVIOFAGA-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.12
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide

3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide (PubChem CID 70964233) has the molecular formula C29H22FN5O and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
PubChem CID70964233
Molecular FormulaC29H22FN5O
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc(Cn4cc5ccccc5n4)cc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C29H22FN5O/c1-19-31-27-15-8-21(16-28(27)35(19)25-13-9-23(30)10-14-25)29(36)32-24-11-6-20(7-12-24)17-34-18-22-4-2-3-5-26(22)33-34/h2-16,18H,17H2,1H3,(H,32,36)
InChIKeyHXQVYIIVIOFAGA-UHFFFAOYSA-N
XLogP6.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide (CID 70964233) is 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)Nc3ccc(Cn4cc5ccccc5n4)cc3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is HXQVYIIVIOFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O/c1-19-31-27-15-8-21(16-28(27)35(19)25-13-9-23(30)10-14-25)29(36)32-24-11-6-20(7-12-24)17-34-18-22-4-2-3-5-26(22)33-34/h2-16,18H,17H2,1H3,(H,32,36).
What are the key properties of 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide?
3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70964233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).