4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide

C23H20F6N4O3 — CID 71582132

IUPAC4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)cc12
InChIInChI=1S/C23H20F6N4O3/c1-13-17(20(34)30-12-22(24,25)26)6-7-19-18(13)11-33(31-19)10-14-8-32(9-14)21(35)15-2-4-16(5-3-15)36-23(27,28)29/h2-7,11,14H,8-10,12H2,1H3,(H,30,34)
InChIKeyKPZVRDLYKKSAEF-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.31
Rot. Bonds6

About 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide

4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide (PubChem CID 71582132) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
PubChem CID71582132
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)cc12
InChIInChI=1S/C23H20F6N4O3/c1-13-17(20(34)30-12-22(24,25)26)6-7-19-18(13)11-33(31-19)10-14-8-32(9-14)21(35)15-2-4-16(5-3-15)36-23(27,28)29/h2-7,11,14H,8-10,12H2,1H3,(H,30,34)
InChIKeyKPZVRDLYKKSAEF-UHFFFAOYSA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide (CID 71582132) is 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)cc12.
What is the InChIKey of 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide?
The InChIKey is KPZVRDLYKKSAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O3/c1-13-17(20(34)30-12-22(24,25)26)6-7-19-18(13)11-33(31-19)10-14-8-32(9-14)21(35)15-2-4-16(5-3-15)36-23(27,28)29/h2-7,11,14H,8-10,12H2,1H3,(H,30,34).
What are the key properties of 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide?
4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 71582132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).