3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide

C26H37F3N6O2 — CID 67479024

IUPAC3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
SMILESCCCNC(=O)n1nc(NCC(=O)NC2CN(C3CCC(C(C)C)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H37F3N6O2/c1-4-11-30-25(37)35-22-10-7-18(26(27,28)29)12-21(22)24(33-35)31-13-23(36)32-19-14-34(15-19)20-8-5-17(6-9-20)16(2)3/h7,10,12,16-17,19-20H,4-6,8-9,11,13-15H2,1-3H3,(H,30,37)(H,31,33)(H,32,36)
InChIKeyNMANDWUHZKBWFB-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.45
Rot. Bonds8

About 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide

3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide (PubChem CID 67479024) has the molecular formula C26H37F3N6O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide.

Molecular Properties

Compound Name3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
PubChem CID67479024
Molecular FormulaC26H37F3N6O2
Molecular Weight522.62 g/mol
Exact Mass522.29
IUPAC Name3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
SMILESCCCNC(=O)n1nc(NCC(=O)NC2CN(C3CCC(C(C)C)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H37F3N6O2/c1-4-11-30-25(37)35-22-10-7-18(26(27,28)29)12-21(22)24(33-35)31-13-23(36)32-19-14-34(15-19)20-8-5-17(6-9-20)16(2)3/h7,10,12,16-17,19-20H,4-6,8-9,11,13-15H2,1-3H3,(H,30,37)(H,31,33)(H,32,36)
InChIKeyNMANDWUHZKBWFB-UHFFFAOYSA-N
XLogP4.45
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
CID 123686404
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-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769536
methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
CID 70642243
N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176379
ethyl 4-[3-[[2-[[1-carbamoyl-5-(fluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
CID 70641757
3-[[2-[[1-(4-isocyanocyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
CID 58548848
N-(azetidin-3-yl)-2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 86660183
2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
CID 58548687
N-(azetidin-3-yl)-2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide;2,2,2-trifluoroacetic acid
CID 86660185

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide?
The IUPAC name of 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide (CID 67479024) is 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide.
What is the SMILES notation for 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide?
The canonical SMILES for 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide is CCCNC(=O)n1nc(NCC(=O)NC2CN(C3CCC(C(C)C)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide?
The InChIKey is NMANDWUHZKBWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N6O2/c1-4-11-30-25(37)35-22-10-7-18(26(27,28)29)12-21(22)24(33-35)31-13-23(36)32-19-14-34(15-19)20-8-5-17(6-9-20)16(2)3/h7,10,12,16-17,19-20H,4-6,8-9,11,13-15H2,1-3H3,(H,30,37)(H,31,33)(H,32,36).
What are the key properties of 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide?
3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide is sourced from PubChem (CID 67479024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).