2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide

C24H32F3N5O2 — CID 54754724

IUPAC2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESC=CCOCC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-3-10-34-15-16-4-7-19(8-5-16)32-13-18(14-32)29-22(33)12-28-23-20-11-17(24(25,26)27)6-9-21(20)31(2)30-23/h3,6,9,11,16,18-19H,1,4-5,7-8,10,12-15H2,2H3,(H,28,30)(H,29,33)
InChIKeyXSTSZTTUPFLRLY-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.57
Rot. Bonds9

About 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide

2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 54754724) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID54754724
Molecular FormulaC24H32F3N5O2
Molecular Weight479.55 g/mol
Exact Mass479.25
IUPAC Name2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESC=CCOCC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-3-10-34-15-16-4-7-19(8-5-16)32-13-18(14-32)29-22(33)12-28-23-20-11-17(24(25,26)27)6-9-21(20)31(2)30-23/h3,6,9,11,16,18-19H,1,4-5,7-8,10,12-15H2,2H3,(H,28,30)(H,29,33)
InChIKeyXSTSZTTUPFLRLY-UHFFFAOYSA-N
XLogP3.57
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide (CID 54754724) is 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide is C=CCOCC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is XSTSZTTUPFLRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O2/c1-3-10-34-15-16-4-7-19(8-5-16)32-13-18(14-32)29-22(33)12-28-23-20-11-17(24(25,26)27)6-9-21(20)31(2)30-23/h3,6,9,11,16,18-19H,1,4-5,7-8,10,12-15H2,2H3,(H,28,30)(H,29,33).
What are the key properties of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 479.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(prop-2-enoxymethyl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 54754724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).