2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide

C23H30N6O4 — CID 139313362

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCC3COC3)c21
InChIInChI=1S/C23H30N6O4/c1-4-7-28-20-17(25-23(28)26-22(31)18-9-14(3)27-29(18)5-2)10-16(21(24)30)11-19(20)33-8-6-15-12-32-13-15/h9-11,15H,4-8,12-13H2,1-3H3,(H2,24,30)(H,25,26,31)
InChIKeyMJHXYFOKNDJXDQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.74
Rot. Bonds10

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide (PubChem CID 139313362) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide
PubChem CID139313362
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCC3COC3)c21
InChIInChI=1S/C23H30N6O4/c1-4-7-28-20-17(25-23(28)26-22(31)18-9-14(3)27-29(18)5-2)10-16(21(24)30)11-19(20)33-8-6-15-12-32-13-15/h9-11,15H,4-8,12-13H2,1-3H3,(H2,24,30)(H,25,26,31)
InChIKeyMJHXYFOKNDJXDQ-UHFFFAOYSA-N
XLogP2.74
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
CID 155456462
3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid
CID 166646818
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate
CID 175550844
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
CID 131999992
tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
CID 155456512
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide
CID 175149760
1-(cyclopropylmethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 166646858
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 147369065
1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 164587876
1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175550915
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide
CID 139311845
(11S)-11-[3-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146435681

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide (CID 139313362) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCC3COC3)c21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide?
The InChIKey is MJHXYFOKNDJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-7-28-20-17(25-23(28)26-22(31)18-9-14(3)27-29(18)5-2)10-16(21(24)30)11-19(20)33-8-6-15-12-32-13-15/h9-11,15H,4-8,12-13H2,1-3H3,(H2,24,30)(H,25,26,31).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 139313362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).