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

C23H24F3N7O3 — CID 161129309

IUPAC(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C23H24F3N7O3/c1-12-4-5-15-19(27-12)30-31-20(15)29-22(36)33-14-3-2-8-32(10-14)17-7-6-16(28-21(17)33)18(35)9-13(11-34)23(24,25)26/h4-7,13-14,34H,2-3,8-11H2,1H3,(H2,27,29,30,31,36)/t13?,14-/m0/s1
InChIKeyNEMZOAWOBJBUDS-KZUDCZAMSA-N
MW503.49 g/mol
LogP3.43
Rot. Bonds5

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

(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 161129309) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID161129309
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C23H24F3N7O3/c1-12-4-5-15-19(27-12)30-31-20(15)29-22(36)33-14-3-2-8-32(10-14)17-7-6-16(28-21(17)33)18(35)9-13(11-34)23(24,25)26/h4-7,13-14,34H,2-3,8-11H2,1H3,(H2,27,29,30,31,36)/t13?,14-/m0/s1
InChIKeyNEMZOAWOBJBUDS-KZUDCZAMSA-N
XLogP3.43
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 161129309) is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is NEMZOAWOBJBUDS-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c1-12-4-5-15-19(27-12)30-31-20(15)29-22(36)33-14-3-2-8-32(10-14)17-7-6-16(28-21(17)33)18(35)9-13(11-34)23(24,25)26/h4-7,13-14,34H,2-3,8-11H2,1H3,(H2,27,29,30,31,36)/t13?,14-/m0/s1.
What are the key properties of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 161129309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).