(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one

C47H54F6N14O3 — CID 158342013

About (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one

(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 158342013) has the molecular formula C47H54F6N14O3 and a molecular weight of 977.03 g/mol. Its IUPAC name is (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 158342013
• Molecular Formula: C47H54F6N14O3
• Molecular Weight: 977.03 g/mol
• Exact Mass: 976.44
• IUPAC Name: (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1ccc2c(N)[nH]nc2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CCC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C24H26F3N7O2.C16H20F3N3O.C7H8N4/c1-12-9-17(18(35)10-13(2)24(25,26)27)29-22-19(12)33-8-4-5-15(11-33)34(22)23(36)30-21-16-7-6-14(3)28-20(16)31-32-21;1-9-6-12(13(23)7-10(2)16(17,18)19)21-15-14(9)22-5-3-4-11(8-22)20-15;1-4-2-3-5-6(8)10-11-7(5)9-4/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3,(H2,28,30,31,32,36);6,10-11H,3-5,7-8H2,1-2H3,(H,20,21);2-3H,1H3,(H3,8,9,10,11)/t13-,15-;10-,11-;/m00./s1
• InChIKey: GRGVECLWETTZJL-PAMBRLPSSA-N
• XLogP: 9.17
• TPSA: 219.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.03
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one (CID 158342013) is (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one is Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1ccc2c(N)[nH]nc2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CCC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is GRGVECLWETTZJL-PAMBRLPSSA-N. The full InChI is InChI=1S/C24H26F3N7O2.C16H20F3N3O.C7H8N4/c1-12-9-17(18(35)10-13(2)24(25,26)27)29-22-19(12)33-8-4-5-15(11-33)34(22)23(36)30-21-16-7-6-14(3)28-20(16)31-32-21;1-9-6-12(13(23)7-10(2)16(17,18)19)21-15-14(9)22-5-3-4-11(8-22)20-15;1-4-2-3-5-6(8)10-11-7(5)9-4/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3,(H2,28,30,31,32,36);6,10-11H,3-5,7-8H2,1-2H3,(H,20,21);2-3H,1H3,(H3,8,9,10,11)/t13-,15-;10-,11-;/m00./s1.

What are the key properties of (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?

(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 977.03 g/mol, XLogP of 9.17, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 158342013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).