4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

C21H20ClF3N8O2 — CID 121352754

IUPAC4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)c(Cl)cc4N4CCC3C4)n[nH]c2n1
InChIInChI=1S/C21H20ClF3N8O2/c1-9-3-4-12-16(26-9)30-31-17(12)29-20(35)33-11-5-6-32(8-11)14-7-13(22)15(28-18(14)33)19(34)27-10(2)21(23,24)25/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)
InChIKeyVCVIDGXONKGZKX-UHFFFAOYSA-N
MW508.89 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121352754) has the molecular formula C21H20ClF3N8O2 and a molecular weight of 508.89 g/mol. Its IUPAC name is 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
PubChem CID121352754
Molecular FormulaC21H20ClF3N8O2
Molecular Weight508.89 g/mol
Exact Mass508.13
IUPAC Name4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)c(Cl)cc4N4CCC3C4)n[nH]c2n1
InChIInChI=1S/C21H20ClF3N8O2/c1-9-3-4-12-16(26-9)30-31-17(12)29-20(35)33-11-5-6-32(8-11)14-7-13(22)15(28-18(14)33)19(34)27-10(2)21(23,24)25/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)
InChIKeyVCVIDGXONKGZKX-UHFFFAOYSA-N
XLogP3.63
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide 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 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (CID 121352754) is 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)c(Cl)cc4N4CCC3C4)n[nH]c2n1.
What is the InChIKey of 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is VCVIDGXONKGZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8O2/c1-9-3-4-12-16(26-9)30-31-17(12)29-20(35)33-11-5-6-32(8-11)14-7-13(22)15(28-18(14)33)19(34)27-10(2)21(23,24)25/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,27,34)(H2,26,29,30,31,35).
What are the key properties of 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 508.89 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).