N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide

C24H27FN6O3 — CID 71259302

IUPACN-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1F)n2CCCO
InChIInChI=1S/C24H27FN6O3/c1-15(2)11-22(33)30(3)17-6-8-21-20(13-17)27-23(31(21)9-4-10-32)29-24(34)28-19-7-5-16(14-26)12-18(19)25/h5-8,12-13,15,32H,4,9-11H2,1-3H3,(H2,27,28,29,34)
InChIKeyIHSLAPXPYSGDMR-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.08
Rot. Bonds8

About N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide

N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide (PubChem CID 71259302) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
PubChem CID71259302
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC NameN-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1F)n2CCCO
InChIInChI=1S/C24H27FN6O3/c1-15(2)11-22(33)30(3)17-6-8-21-20(13-17)27-23(31(21)9-4-10-32)29-24(34)28-19-7-5-16(14-26)12-18(19)25/h5-8,12-13,15,32H,4,9-11H2,1-3H3,(H2,27,28,29,34)
InChIKeyIHSLAPXPYSGDMR-UHFFFAOYSA-N
XLogP4.08
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide (CID 71259302) is N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide is CC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1F)n2CCCO.
What is the InChIKey of N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The InChIKey is IHSLAPXPYSGDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-15(2)11-22(33)30(3)17-6-8-21-20(13-17)27-23(31(21)9-4-10-32)29-24(34)28-19-7-5-16(14-26)12-18(19)25/h5-8,12-13,15,32H,4,9-11H2,1-3H3,(H2,27,28,29,34).
What are the key properties of N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide has a molecular weight of 466.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 71259302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).