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

C21H25F3N6O — CID 54754844

IUPACN-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(C#N)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H25F3N6O/c1-29-18-7-4-14(21(22,23)24)8-17(18)20(28-29)26-10-19(31)27-15-11-30(12-15)16-5-2-13(9-25)3-6-16/h4,7-8,13,15-16H,2-3,5-6,10-12H2,1H3,(H,26,28)(H,27,31)
InChIKeyYMWLGNDIOUYMFZ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.89
Rot. Bonds5

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

N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54754844) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID54754844
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(C#N)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H25F3N6O/c1-29-18-7-4-14(21(22,23)24)8-17(18)20(28-29)26-10-19(31)27-15-11-30(12-15)16-5-2-13(9-25)3-6-16/h4,7-8,13,15-16H,2-3,5-6,10-12H2,1H3,(H,26,28)(H,27,31)
InChIKeyYMWLGNDIOUYMFZ-UHFFFAOYSA-N
XLogP2.89
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54754844) is N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cn1nc(NCC(=O)NC2CN(C3CCC(C#N)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is YMWLGNDIOUYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-29-18-7-4-14(21(22,23)24)8-17(18)20(28-29)26-10-19(31)27-15-11-30(12-15)16-5-2-13(9-25)3-6-16/h4,7-8,13,15-16H,2-3,5-6,10-12H2,1H3,(H,26,28)(H,27,31).
What are the key properties of N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 434.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).