3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide

C25H27N5O — CID 42099150

IUPAC3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
SMILESCc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCn2cnc3ccccc32)cc1C
InChIInChI=1S/C25H27N5O/c1-17-10-11-19(14-18(17)2)30-23-9-5-7-21(20(23)15-27-30)28-25(31)12-13-29-16-26-22-6-3-4-8-24(22)29/h3-4,6,8,10-11,14-16,21H,5,7,9,12-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyYVCCQMCGNIRHCK-NRFANRHFSA-N
MW413.53 g/mol
LogP4.42
Rot. Bonds5

About 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide

3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide (PubChem CID 42099150) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
PubChem CID42099150
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
SMILESCc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCn2cnc3ccccc32)cc1C
InChIInChI=1S/C25H27N5O/c1-17-10-11-19(14-18(17)2)30-23-9-5-7-21(20(23)15-27-30)28-25(31)12-13-29-16-26-22-6-3-4-8-24(22)29/h3-4,6,8,10-11,14-16,21H,5,7,9,12-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyYVCCQMCGNIRHCK-NRFANRHFSA-N
XLogP4.42
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-hydroxypyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide (CID 42099150) is 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide is Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCn2cnc3ccccc32)cc1C.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide?
The InChIKey is YVCCQMCGNIRHCK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-10-11-19(14-18(17)2)30-23-9-5-7-21(20(23)15-27-30)28-25(31)12-13-29-16-26-22-6-3-4-8-24(22)29/h3-4,6,8,10-11,14-16,21H,5,7,9,12-13H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide?
3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide has a molecular weight of 413.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide is sourced from PubChem (CID 42099150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).