N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide

C26H23FN6O3 — CID 71259328

IUPACN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCO
InChIInChI=1S/C26H23FN6O3/c1-32(24(35)18-5-7-19(27)8-6-18)21-11-12-23-22(15-21)30-25(33(23)13-2-14-34)31-26(36)29-20-9-3-17(16-28)4-10-20/h3-12,15,34H,2,13-14H2,1H3,(H2,29,30,31,36)
InChIKeyKOOILDCUOGMBAE-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.35
Rot. Bonds7

About N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide

N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide (PubChem CID 71259328) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
PubChem CID71259328
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCO
InChIInChI=1S/C26H23FN6O3/c1-32(24(35)18-5-7-19(27)8-6-18)21-11-12-23-22(15-21)30-25(33(23)13-2-14-34)31-26(36)29-20-9-3-17(16-28)4-10-20/h3-12,15,34H,2,13-14H2,1H3,(H2,29,30,31,36)
InChIKeyKOOILDCUOGMBAE-UHFFFAOYSA-N
XLogP4.35
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide (CID 71259328) is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCO.
What is the InChIKey of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is KOOILDCUOGMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-32(24(35)18-5-7-19(27)8-6-18)21-11-12-23-22(15-21)30-25(33(23)13-2-14-34)31-26(36)29-20-9-3-17(16-28)4-10-20/h3-12,15,34H,2,13-14H2,1H3,(H2,29,30,31,36).
What are the key properties of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 486.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 71259328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).