6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one

C27H29FN6O — CID 177184494

IUPAC6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(-n2c(C3(C)CC3)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H29FN6O/c1-15(2)18-9-17(10-23-24(18)33(6)26(35)32(23)5)34-22-12-20(28)19(16-13-29-31(4)14-16)11-21(22)30-25(34)27(3)7-8-27/h9-15H,7-8H2,1-6H3
InChIKeyOBNDPSASZZVBEY-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.93
Rot. Bonds4

About 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one

6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one (PubChem CID 177184494) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
PubChem CID177184494
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(-n2c(C3(C)CC3)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H29FN6O/c1-15(2)18-9-17(10-23-24(18)33(6)26(35)32(23)5)34-22-12-20(28)19(16-13-29-31(4)14-16)11-21(22)30-25(34)27(3)7-8-27/h9-15H,7-8H2,1-6H3
InChIKeyOBNDPSASZZVBEY-UHFFFAOYSA-N
XLogP4.93
TPSA62.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one (CID 177184494) is 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one is CC(C)c1cc(-n2c(C3(C)CC3)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C.
What is the InChIKey of 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The InChIKey is OBNDPSASZZVBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-15(2)18-9-17(10-23-24(18)33(6)26(35)32(23)5)34-22-12-20(28)19(16-13-29-31(4)14-16)11-21(22)30-25(34)27(3)7-8-27/h9-15H,7-8H2,1-6H3.
What are the key properties of 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one has a molecular weight of 472.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 177184494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).