(9S)-3-methyl-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

C23H25F3N8O2 — CID 137479414

IUPAC(9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-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)cc(C)c4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C23H25F3N8O2/c1-11-9-16(21(35)28-13(3)23(24,25)26)29-20-17(11)33-8-4-5-14(10-33)34(20)22(36)30-19-15-7-6-12(2)27-18(15)31-32-19/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,28,35)(H2,27,30,31,32,36)/t13?,14-/m0/s1
InChIKeyNDPUZANDPVNZIZ-KZUDCZAMSA-N
MW502.50 g/mol
LogP3.67
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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 137479414) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID137479414
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
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)-1,6,8-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)cc(C)c4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C23H25F3N8O2/c1-11-9-16(21(35)28-13(3)23(24,25)26)29-20-17(11)33-8-4-5-14(10-33)34(20)22(36)30-19-15-7-6-12(2)27-18(15)31-32-19/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,28,35)(H2,27,30,31,32,36)/t13?,14-/m0/s1
InChIKeyNDPUZANDPVNZIZ-KZUDCZAMSA-N
XLogP3.67
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-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)-3-methyl-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)-3-methyl-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 137479414) is (9S)-3-methyl-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-1,6,8-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)cc(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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is NDPUZANDPVNZIZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-11-9-16(21(35)28-13(3)23(24,25)26)29-20-17(11)33-8-4-5-14(10-33)34(20)22(36)30-19-15-7-6-12(2)27-18(15)31-32-19/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,28,35)(H2,27,30,31,32,36)/t13?,14-/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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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)-1,6,8-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 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 137479414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).