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

C22H23F3N8O2 — CID 137479281

IUPAC(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-11-5-6-14-17(26-11)30-31-18(14)29-21(35)33-13-4-3-9-32(10-13)16-8-7-15(28-19(16)33)20(34)27-12(2)22(23,24)25/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t12?,13-/m0/s1
InChIKeyQRNQVFJGOQVAOZ-ABLWVSNPSA-N
MW488.47 g/mol
LogP3.36
Rot. Bonds3

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

(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 137479281) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]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-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID137479281
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-11-5-6-14-17(26-11)30-31-18(14)29-21(35)33-13-4-3-9-32(10-13)16-8-7-15(28-19(16)33)20(34)27-12(2)22(23,24)25/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t12?,13-/m0/s1
InChIKeyQRNQVFJGOQVAOZ-ABLWVSNPSA-N
XLogP3.36
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]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-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 137479281) is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]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-(1,1,1-trifluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is QRNQVFJGOQVAOZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-11-5-6-14-17(26-11)30-31-18(14)29-21(35)33-13-4-3-9-32(10-13)16-8-7-15(28-19(16)33)20(34)27-12(2)22(23,24)25/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t12?,13-/m0/s1.
What are the key properties of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-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 488.47 g/mol, XLogP of 3.36, 3 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-(1,1,1-trifluoropropan-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 137479281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).