3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

C23H26F3N7O2S — CID 56683044

IUPAC3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
SMILESNC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H26F3N7O2S/c24-23(25,26)14-3-6-18-17(9-14)20(31-33(18)22(27)35)29-10-19(34)30-15-11-32(12-15)16-4-1-13(2-5-16)21-28-7-8-36-21/h3,6-9,13,15-16H,1-2,4-5,10-12H2,(H2,27,35)(H,29,31)(H,30,34)
InChIKeyOUBSBSYAMLKCPV-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.38
Rot. Bonds6

About 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (PubChem CID 56683044) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.

Molecular Properties

Compound Name3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
PubChem CID56683044
Molecular FormulaC23H26F3N7O2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
SMILESNC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H26F3N7O2S/c24-23(25,26)14-3-6-18-17(9-14)20(31-33(18)22(27)35)29-10-19(34)30-15-11-32(12-15)16-4-1-13(2-5-16)21-28-7-8-36-21/h3,6-9,13,15-16H,1-2,4-5,10-12H2,(H2,27,35)(H,29,31)(H,30,34)
InChIKeyOUBSBSYAMLKCPV-UHFFFAOYSA-N
XLogP3.38
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The IUPAC name of 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (CID 56683044) is 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.
What is the SMILES notation for 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The canonical SMILES for 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is NC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The InChIKey is OUBSBSYAMLKCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c24-23(25,26)14-3-6-18-17(9-14)20(31-33(18)22(27)35)29-10-19(34)30-15-11-32(12-15)16-4-1-13(2-5-16)21-28-7-8-36-21/h3,6-9,13,15-16H,1-2,4-5,10-12H2,(H2,27,35)(H,29,31)(H,30,34).
What are the key properties of 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]ethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is sourced from PubChem (CID 56683044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).