N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid

C16H17F6N5O5S — CID 86660185

IUPACN-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16F3N5O3S.C2HF3O2/c1-26(24,25)22-11-3-2-8(14(15,16)17)4-10(11)13(21-22)19-7-12(23)20-9-5-18-6-9;3-2(4,5)1(6)7/h2-4,9,18H,5-7H2,1H3,(H,19,21)(H,20,23);(H,6,7)
InChIKeyUMUNURFBGFCPRM-UHFFFAOYSA-N
MW505.40 g/mol
LogP1.00
Rot. Bonds5

About N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid

N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 86660185) has the molecular formula C16H17F6N5O5S and a molecular weight of 505.40 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid
PubChem CID86660185
Molecular FormulaC16H17F6N5O5S
Molecular Weight505.40 g/mol
Exact Mass505.09
IUPAC NameN-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16F3N5O3S.C2HF3O2/c1-26(24,25)22-11-3-2-8(14(15,16)17)4-10(11)13(21-22)19-7-12(23)20-9-5-18-6-9;3-2(4,5)1(6)7/h2-4,9,18H,5-7H2,1H3,(H,19,21)(H,20,23);(H,6,7)
InChIKeyUMUNURFBGFCPRM-UHFFFAOYSA-N
XLogP1.00
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
CID 123686404
N-(azetidin-3-yl)-2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 86660183
N-(azetidin-3-yl)-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide
CID 58562786
N-(azetidin-3-yl)-2-[(5-hydroxy-1-methylindazol-3-yl)amino]acetamide
CID 70641781
3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
CID 67479024
N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771513
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
CID 54755559
N-(azetidin-3-yl)-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
CID 58562716
2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
CID 58548742
N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid (CID 86660185) is N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMUNURFBGFCPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S.C2HF3O2/c1-26(24,25)22-11-3-2-8(14(15,16)17)4-10(11)13(21-22)19-7-12(23)20-9-5-18-6-9;3-2(4,5)1(6)7/h2-4,9,18H,5-7H2,1H3,(H,19,21)(H,20,23);(H,6,7).
What are the key properties of N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid?
N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 505.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86660185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).