1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C20H26N6O3 — CID 131987548

IUPAC1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C20H26N6O3/c1-5-7-8-25-17-14(10-13(18(21)27)11-16(17)29-4)22-20(25)23-19(28)15-9-12(3)24-26(15)6-2/h9-11H,5-8H2,1-4H3,(H2,21,27)(H,22,23,28)
InChIKeyDXHHTBFTEXRKKB-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.72
Rot. Bonds8

About 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 131987548) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID131987548
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C20H26N6O3/c1-5-7-8-25-17-14(10-13(18(21)27)11-16(17)29-4)22-20(25)23-19(28)15-9-12(3)24-26(15)6-2/h9-11H,5-8H2,1-4H3,(H2,21,27)(H,22,23,28)
InChIKeyDXHHTBFTEXRKKB-UHFFFAOYSA-N
XLogP2.72
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Diabzi sting agonist-1
CID 131986624
benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 131997755
STING agonist-31
CID 155817513
STING agonist-17
CID 164887458
STING agonist-13
CID 164887459
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
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-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 131986582
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-propylbenzimidazole-5-carboxamide
CID 131987561
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate
CID 131997742
STING agonist-18
CID 132000129
4-(imidazol-1-ylmethyl)-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]benzamide
CID 137519080

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 131987548) is 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.
What is the InChIKey of 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is DXHHTBFTEXRKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-5-7-8-25-17-14(10-13(18(21)27)11-16(17)29-4)22-20(25)23-19(28)15-9-12(3)24-26(15)6-2/h9-11H,5-8H2,1-4H3,(H2,21,27)(H,22,23,28).
What are the key properties of 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 131987548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).