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

C23H25F3N8O2 — CID 137490618

IUPAC(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N8O2/c1-3-17(23(24,25)26)29-21(35)15-8-9-16-20(28-15)34(13-5-4-10-33(16)11-13)22(36)30-19-14-7-6-12(2)27-18(14)31-32-19/h6-9,13,17H,3-5,10-11H2,1-2H3,(H,29,35)(H2,27,30,31,32,36)/t13-,17-/m0/s1
InChIKeyDXCPIVQKYAGQLH-GUYCJALGSA-N
MW502.50 g/mol
LogP3.75
Rot. Bonds4

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

(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 137490618) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID137490618
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N8O2/c1-3-17(23(24,25)26)29-21(35)15-8-9-16-20(28-15)34(13-5-4-10-33(16)11-13)22(36)30-19-14-7-6-12(2)27-18(14)31-32-19/h6-9,13,17H,3-5,10-11H2,1-2H3,(H,29,35)(H2,27,30,31,32,36)/t13-,17-/m0/s1
InChIKeyDXCPIVQKYAGQLH-GUYCJALGSA-N
XLogP3.75
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 137490618) is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is CC[C@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is DXCPIVQKYAGQLH-GUYCJALGSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-3-17(23(24,25)26)29-21(35)15-8-9-16-20(28-15)34(13-5-4-10-33(16)11-13)22(36)30-19-14-7-6-12(2)27-18(14)31-32-19/h6-9,13,17H,3-5,10-11H2,1-2H3,(H,29,35)(H2,27,30,31,32,36)/t13-,17-/m0/s1.
What are the key properties of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 502.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 137490618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).