4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

C21H27F3N6O2 — CID 54754845

IUPAC4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N6O2/c1-29-17-7-4-13(21(22,23)24)8-16(17)20(28-29)26-9-18(31)27-14-10-30(11-14)15-5-2-12(3-6-15)19(25)32/h4,7-8,12,14-15H,2-3,5-6,9-11H2,1H3,(H2,25,32)(H,26,28)(H,27,31)
InChIKeyAFBZMWCSHPIYMB-UHFFFAOYSA-N
MW452.48 g/mol
LogP1.85
Rot. Bonds6

About 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide (PubChem CID 54754845) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
PubChem CID54754845
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N6O2/c1-29-17-7-4-13(21(22,23)24)8-16(17)20(28-29)26-9-18(31)27-14-10-30(11-14)15-5-2-12(3-6-15)19(25)32/h4,7-8,12,14-15H,2-3,5-6,9-11H2,1H3,(H2,25,32)(H,26,28)(H,27,31)
InChIKeyAFBZMWCSHPIYMB-UHFFFAOYSA-N
XLogP1.85
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide (CID 54754845) is 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide is Cn1nc(NCC(=O)NC2CN(C3CCC(C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is AFBZMWCSHPIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-29-17-7-4-13(21(22,23)24)8-16(17)20(28-29)26-9-18(31)27-14-10-30(11-14)15-5-2-12(3-6-15)19(25)32/h4,7-8,12,14-15H,2-3,5-6,9-11H2,1H3,(H2,25,32)(H,26,28)(H,27,31).
What are the key properties of 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54754845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).