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

C23H30F3N5O2 — CID 54754726

IUPAC2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide
SMILESC=CCOC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O2/c1-3-10-33-18-7-5-17(6-8-18)31-13-16(14-31)28-21(32)12-27-22-19-11-15(23(24,25)26)4-9-20(19)30(2)29-22/h3-4,9,11,16-18H,1,5-8,10,12-14H2,2H3,(H,27,29)(H,28,32)
InChIKeyPHQHIMCAXPYPMV-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.32
Rot. Bonds8

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

2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide (PubChem CID 54754726) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide
PubChem CID54754726
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC Name2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide
SMILESC=CCOC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O2/c1-3-10-33-18-7-5-17(6-8-18)31-13-16(14-31)28-21(32)12-27-22-19-11-15(23(24,25)26)4-9-20(19)30(2)29-22/h3-4,9,11,16-18H,1,5-8,10,12-14H2,2H3,(H,27,29)(H,28,32)
InChIKeyPHQHIMCAXPYPMV-UHFFFAOYSA-N
XLogP3.32
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-enoxycyclohexyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide (CID 54754726) is 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide is C=CCOC1CCC(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-enoxycyclohexyl)azetidin-3-yl]acetamide?
The InChIKey is PHQHIMCAXPYPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-3-10-33-18-7-5-17(6-8-18)31-13-16(14-31)28-21(32)12-27-22-19-11-15(23(24,25)26)4-9-20(19)30(2)29-22/h3-4,9,11,16-18H,1,5-8,10,12-14H2,2H3,(H,27,29)(H,28,32).
What are the key properties of 2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide?
2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-(4-prop-2-enoxycyclohexyl)azetidin-3-yl]acetamide has a molecular weight of 465.52 g/mol, XLogP of 3.32, 8 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-enoxycyclohexyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 54754726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).