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

C22H26F3N5O — CID 56672021

IUPACN-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESC#CC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H26F3N5O/c1-3-14-4-7-17(8-5-14)30-12-16(13-30)27-20(31)11-26-21-18-10-15(22(23,24)25)6-9-19(18)29(2)28-21/h1,6,9-10,14,16-17H,4-5,7-8,11-13H2,2H3,(H,26,28)(H,27,31)
InChIKeyPSWNFJQWICYKCD-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.00
Rot. Bonds5

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

N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 56672021) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID56672021
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC NameN-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESC#CC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H26F3N5O/c1-3-14-4-7-17(8-5-14)30-12-16(13-30)27-20(31)11-26-21-18-10-15(22(23,24)25)6-9-19(18)29(2)28-21/h1,6,9-10,14,16-17H,4-5,7-8,11-13H2,2H3,(H,26,28)(H,27,31)
InChIKeyPSWNFJQWICYKCD-UHFFFAOYSA-N
XLogP3.00
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide with MolForge

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Related Compounds

CID 54754722
CID 54754722
CID 54754723
CID 54754723
CID 54754724
CID 54754724
CID 54754844
CID 54754844
CID 54754845
CID 54754845
CID 54755079
CID 54755079
CID 54755083
CID 54755083
CID 54755193
CID 54755193
CID 54755560
CID 54755560
CID 54755562
CID 54755562
CID 54756156
CID 54756156
CID 56671925
CID 56671925

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 56672021) is N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is C#CC1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is PSWNFJQWICYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-3-14-4-7-17(8-5-14)30-12-16(13-30)27-20(31)11-26-21-18-10-15(22(23,24)25)6-9-19(18)29(2)28-21/h1,6,9-10,14,16-17H,4-5,7-8,11-13H2,2H3,(H,26,28)(H,27,31).
What are the key properties of N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 433.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethynylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 56672021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).