ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

C23H31FN6O4 — CID 70641757

IUPACethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(CF)cc34)C2)CC1
InChIInChI=1S/C23H31FN6O4/c1-2-34-22(32)15-4-6-17(7-5-15)29-12-16(13-29)27-20(31)11-26-21-18-9-14(10-24)3-8-19(18)30(28-21)23(25)33/h3,8-9,15-17H,2,4-7,10-13H2,1H3,(H2,25,33)(H,26,28)(H,27,31)
InChIKeyKNEHYRPUPDOJMJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.77
Rot. Bonds8

About ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 70641757) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID70641757
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Nameethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(CF)cc34)C2)CC1
InChIInChI=1S/C23H31FN6O4/c1-2-34-22(32)15-4-6-17(7-5-15)29-12-16(13-29)27-20(31)11-26-21-18-9-14(10-24)3-8-19(18)30(28-21)23(25)33/h3,8-9,15-17H,2,4-7,10-13H2,1H3,(H2,25,33)(H,26,28)(H,27,31)
InChIKeyKNEHYRPUPDOJMJ-UHFFFAOYSA-N
XLogP1.77
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
CID 58548848
2-[(1,5-dimethylindazol-3-yl)amino]-N-[1-[4-(ethoxymethyl)cyclohexyl]azetidin-3-yl]acetamide
CID 58548828
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-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
CID 58548687
ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
CID 123709582
N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
2-[(6-methylquinazolin-4-yl)amino]-N-[1-[4-(oxolan-2-yl)cyclohexyl]azetidin-3-yl]acetamide
CID 58562898
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
ethyl 4-[(1-cyclopropylpyrrolidin-3-yl)amino]cyclohexane-1-carboxylate
CID 62981321
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(6-methylquinazolin-4-yl)amino]acetamide
CID 58562914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 70641757) is ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(CF)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KNEHYRPUPDOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-2-34-22(32)15-4-6-17(7-5-15)29-12-16(13-29)27-20(31)11-26-21-18-9-14(10-24)3-8-19(18)30(28-21)23(25)33/h3,8-9,15-17H,2,4-7,10-13H2,1H3,(H2,25,33)(H,26,28)(H,27,31).
What are the key properties of ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70641757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).