(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

C22H24F3N9O2 — CID 135370902

IUPAC(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)nc(C)c4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H24F3N9O2/c1-10-6-7-14-16(26-10)31-32-17(14)30-21(36)34-13-5-4-8-33(9-13)15-11(2)27-18(29-19(15)34)20(35)28-12(3)22(23,24)25/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,28,35)(H2,26,30,31,32,36)/t12?,13-/m0/s1
InChIKeyZQVWYFRSWRLVJS-ABLWVSNPSA-N
MW503.49 g/mol
LogP3.07
Rot. Bonds3

About (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 135370902) has the molecular formula C22H24F3N9O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID135370902
Molecular FormulaC22H24F3N9O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)nc(C)c4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H24F3N9O2/c1-10-6-7-14-16(26-10)31-32-17(14)30-21(36)34-13-5-4-8-33(9-13)15-11(2)27-18(29-19(15)34)20(35)28-12(3)22(23,24)25/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,28,35)(H2,26,30,31,32,36)/t12?,13-/m0/s1
InChIKeyZQVWYFRSWRLVJS-ABLWVSNPSA-N
XLogP3.07
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-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 (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 135370902) is (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)nc(C)c4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is ZQVWYFRSWRLVJS-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H24F3N9O2/c1-10-6-7-14-16(26-10)31-32-17(14)30-21(36)34-13-5-4-8-33(9-13)15-11(2)27-18(29-19(15)34)20(35)28-12(3)22(23,24)25/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,28,35)(H2,26,30,31,32,36)/t12?,13-/m0/s1.
What are the key properties of (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 503.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 135370902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).