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

C23H22ClF3N4O3 — CID 71582219

IUPAC2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C23H22ClF3N4O3/c1-14-18(21(32)28-8-9-34-23(25,26)27)6-7-20-19(14)13-31(29-20)12-15-10-30(11-15)22(33)16-2-4-17(24)5-3-16/h2-7,13,15H,8-12H2,1H3,(H,28,32)
InChIKeyLWFMRYXVQLYSSI-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.04
Rot. Bonds7

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

2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide (PubChem CID 71582219) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
PubChem CID71582219
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C23H22ClF3N4O3/c1-14-18(21(32)28-8-9-34-23(25,26)27)6-7-20-19(14)13-31(29-20)12-15-10-30(11-15)22(33)16-2-4-17(24)5-3-16/h2-7,13,15H,8-12H2,1H3,(H,28,32)
InChIKeyLWFMRYXVQLYSSI-UHFFFAOYSA-N
XLogP4.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide (CID 71582219) is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide is Cc1c(C(=O)NCCOC(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-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The InChIKey is LWFMRYXVQLYSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-14-18(21(32)28-8-9-34-23(25,26)27)6-7-20-19(14)13-31(29-20)12-15-10-30(11-15)22(33)16-2-4-17(24)5-3-16/h2-7,13,15H,8-12H2,1H3,(H,28,32).
What are the key properties of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide has a molecular weight of 494.90 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide is sourced from PubChem (CID 71582219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).