N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide

C21H23ClF3N5O — CID 23474020

IUPACN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(C)n1C1CCCCC1
InChIInChI=1S/C21H23ClF3N5O/c1-12-8-16(13(2)30(12)15-6-4-3-5-7-15)20(31)26-10-18-27-28-19-17(21(23,24)25)9-14(22)11-29(18)19/h8-9,11,15H,3-7,10H2,1-2H3,(H,26,31)
InChIKeyBSRALQNXPSGKPX-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.26
Rot. Bonds4

About N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide

N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 23474020) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
PubChem CID23474020
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC NameN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(C)n1C1CCCCC1
InChIInChI=1S/C21H23ClF3N5O/c1-12-8-16(13(2)30(12)15-6-4-3-5-7-15)20(31)26-10-18-27-28-19-17(21(23,24)25)9-14(22)11-29(18)19/h8-9,11,15H,3-7,10H2,1-2H3,(H,26,31)
InChIKeyBSRALQNXPSGKPX-UHFFFAOYSA-N
XLogP5.26
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide (CID 23474020) is N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(C)n1C1CCCCC1.
What is the InChIKey of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is BSRALQNXPSGKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c1-12-8-16(13(2)30(12)15-6-4-3-5-7-15)20(31)26-10-18-27-28-19-17(21(23,24)25)9-14(22)11-29(18)19/h8-9,11,15H,3-7,10H2,1-2H3,(H,26,31).
What are the key properties of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide?
N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 23474020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).