5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide

C22H20N6O2 — CID 135280422

IUPAC5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESC=CC(=O)N1CC(c2nc3c(C(N)=O)c(-c4c(C)ccc5[nH]ncc45)ccc3[nH]2)C1
InChIInChI=1S/C22H20N6O2/c1-3-17(29)28-9-12(10-28)22-25-16-7-5-13(19(21(23)30)20(16)26-22)18-11(2)4-6-15-14(18)8-24-27-15/h3-8,12H,1,9-10H2,2H3,(H2,23,30)(H,24,27)(H,25,26)
InChIKeyYQUHFIFRRNFRMK-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.63
Rot. Bonds4

About 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide

5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 135280422) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide
PubChem CID135280422
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESC=CC(=O)N1CC(c2nc3c(C(N)=O)c(-c4c(C)ccc5[nH]ncc45)ccc3[nH]2)C1
InChIInChI=1S/C22H20N6O2/c1-3-17(29)28-9-12(10-28)22-25-16-7-5-13(19(21(23)30)20(16)26-22)18-11(2)4-6-15-14(18)8-24-27-15/h3-8,12H,1,9-10H2,2H3,(H2,23,30)(H,24,27)(H,25,26)
InChIKeyYQUHFIFRRNFRMK-UHFFFAOYSA-N
XLogP2.63
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280526
1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271257
1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 159853229
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414133
1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 135274881
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide
CID 134413141
4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carboxamide
CID 146330567
1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280443
N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
CID 142320809
2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
CID 134413594
1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146330627

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide (CID 135280422) is 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide is C=CC(=O)N1CC(c2nc3c(C(N)=O)c(-c4c(C)ccc5[nH]ncc45)ccc3[nH]2)C1.
What is the InChIKey of 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is YQUHFIFRRNFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-17(29)28-9-12(10-28)22-25-16-7-5-13(19(21(23)30)20(16)26-22)18-11(2)4-6-15-14(18)8-24-27-15/h3-8,12H,1,9-10H2,2H3,(H2,23,30)(H,24,27)(H,25,26).
What are the key properties of 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide?
5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135280422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).