1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide

C20H24FN7O3 — CID 175055114

IUPAC1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2c(F)c(C(N)=O)cc(OC)c2n1CC=CCN
InChIInChI=1S/C20H24FN7O3/c1-4-28-13(9-11(2)26-28)19(30)25-20-24-16-15(21)12(18(23)29)10-14(31-3)17(16)27(20)8-6-5-7-22/h5-6,9-10H,4,7-8,22H2,1-3H3,(H2,23,29)(H,24,25,30)
InChIKeyJFGFRPKYEXAKLR-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.57
Rot. Bonds8

About 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide

1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide (PubChem CID 175055114) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide
PubChem CID175055114
Molecular FormulaC20H24FN7O3
Molecular Weight429.46 g/mol
Exact Mass429.19
IUPAC Name1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2c(F)c(C(N)=O)cc(OC)c2n1CC=CCN
InChIInChI=1S/C20H24FN7O3/c1-4-28-13(9-11(2)26-28)19(30)25-20-24-16-15(21)12(18(23)29)10-14(31-3)17(16)27(20)8-6-5-7-22/h5-6,9-10H,4,7-8,22H2,1-3H3,(H2,23,29)(H,24,25,30)
InChIKeyJFGFRPKYEXAKLR-UHFFFAOYSA-N
XLogP1.57
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide
CID 155146422
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane
CID 160680478
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-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-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-methoxybenzimidazole-5-carboxamide
CID 167379883
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide
CID 167531664
1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide;2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-fluoro-7-methoxybenzimidazole-5-carboxamide
CID 163585908
1-[(E)-4-[7-bromo-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-methoxypropoxy)benzimidazole-5-carboxamide
CID 131986564
1-[4-[7-bromo-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-methoxypropoxy)benzimidazole-5-carboxamide
CID 175142773

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide (CID 175055114) is 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2c(F)c(C(N)=O)cc(OC)c2n1CC=CCN.
What is the InChIKey of 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is JFGFRPKYEXAKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O3/c1-4-28-13(9-11(2)26-28)19(30)25-20-24-16-15(21)12(18(23)29)10-14(31-3)17(16)27(20)8-6-5-7-22/h5-6,9-10H,4,7-8,22H2,1-3H3,(H2,23,29)(H,24,25,30).
What are the key properties of 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide?
1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobut-2-enyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-fluoro-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 175055114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).