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

C22H20ClF3N4O2 — CID 86292194

IUPAC2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C22H20ClF3N4O2/c1-13-17(20(31)27-12-22(24,25)26)6-7-19-18(13)11-30(28-19)10-14-8-29(9-14)21(32)15-2-4-16(23)5-3-15/h2-7,11,14H,8-10,12H2,1H3,(H,27,31)
InChIKeyJFTSHWIEXZXZCK-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.06
Rot. Bonds5

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

2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 86292194) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
PubChem CID86292194
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C22H20ClF3N4O2/c1-13-17(20(31)27-12-22(24,25)26)6-7-19-18(13)11-30(28-19)10-14-8-29(9-14)21(32)15-2-4-16(23)5-3-15/h2-7,11,14H,8-10,12H2,1H3,(H,27,31)
InChIKeyJFTSHWIEXZXZCK-UHFFFAOYSA-N
XLogP4.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 86292194) is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12.
What is the InChIKey of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The InChIKey is JFTSHWIEXZXZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-13-17(20(31)27-12-22(24,25)26)6-7-19-18(13)11-30(28-19)10-14-8-29(9-14)21(32)15-2-4-16(23)5-3-15/h2-7,11,14H,8-10,12H2,1H3,(H,27,31).
What are the key properties of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 86292194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).