3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide

C21H27N7O2 — CID 58548848

IUPAC3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
SMILES[C-]#[N+]C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C)cc34)C2)CC1
InChIInChI=1S/C21H27N7O2/c1-13-3-8-18-17(9-13)20(26-28(18)21(22)30)24-10-19(29)25-15-11-27(12-15)16-6-4-14(23-2)5-7-16/h3,8-9,14-16H,4-7,10-12H2,1H3,(H2,22,30)(H,24,26)(H,25,29)
InChIKeyZJVQBJXGTYARFD-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.71
Rot. Bonds5

About 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide

3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide (PubChem CID 58548848) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
PubChem CID58548848
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
SMILES[C-]#[N+]C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C)cc34)C2)CC1
InChIInChI=1S/C21H27N7O2/c1-13-3-8-18-17(9-13)20(26-28(18)21(22)30)24-10-19(29)25-15-11-27(12-15)16-6-4-14(23-2)5-7-16/h3,8-9,14-16H,4-7,10-12H2,1H3,(H2,22,30)(H,24,26)(H,25,29)
InChIKeyZJVQBJXGTYARFD-UHFFFAOYSA-N
XLogP1.71
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
CID 70641757
2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-[4-(ethoxymethyl)cyclohexyl]azetidin-3-yl]acetamide
CID 58548828
N-tert-butyl-3-[[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide;N-[1-(4-ethylcyclohexyl)azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-methylindazol-3-yl]amino]acetamide;3-[[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
CID 158287885
2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
CID 58548687
3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
CID 123686404
2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
CID 58548742
3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
CID 67479024
N-[1-(4-acetylcyclohexyl)azetidin-3-yl]-2-[(1,5-dimethylindazol-3-yl)amino]acetamide;2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-(4-ethoxycyclohexyl)azetidin-3-yl]acetamide;2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-(4-methylcyclohexyl)azetidin-3-yl]acetamide;2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide
CID 161240665
2-[(6-methylquinazolin-4-yl)amino]-N-[1-[4-(oxolan-2-yl)cyclohexyl]azetidin-3-yl]acetamide
CID 58562898
2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
CID 54755559
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(6-methylquinazolin-4-yl)amino]acetamide
CID 58562914
N-(azetidin-3-yl)-2-[(5-hydroxy-1-methylindazol-3-yl)amino]acetamide
CID 70641781

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide?
The IUPAC name of 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide (CID 58548848) is 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide.
What is the SMILES notation for 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide?
The canonical SMILES for 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide is [C-]#[N+]C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C)cc34)C2)CC1.
What is the InChIKey of 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide?
The InChIKey is ZJVQBJXGTYARFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-13-3-8-18-17(9-13)20(26-28(18)21(22)30)24-10-19(29)25-15-11-27(12-15)16-6-4-14(23-2)5-7-16/h3,8-9,14-16H,4-7,10-12H2,1H3,(H2,22,30)(H,24,26)(H,25,29).
What are the key properties of 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide?
3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide is sourced from PubChem (CID 58548848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).