6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C41H42F6N14O3 — CID 158793313

About 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 158793313) has the molecular formula C41H42F6N14O3 and a molecular weight of 892.87 g/mol. Its IUPAC name is 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 158793313
• Molecular Formula: C41H42F6N14O3
• Molecular Weight: 892.87 g/mol
• Exact Mass: 892.35
• IUPAC Name: 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: Cc1ccc2c(N)[nH]nc2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1
• InChI: InChI=1S/C21H20F3N7O2.C13H14F3N3O.C7H8N4/c1-11-2-3-13-17(25-11)28-29-18(13)27-20(33)31-12-7-9-30(10-12)15-5-4-14(26-19(15)31)16(32)6-8-21(22,23)24;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;1-4-2-3-5-6(8)10-11-7(5)9-4/h2-5,12H,6-10H2,1H3,(H2,25,27,28,29,33);1-2,8H,3-7H2,(H,17,18);2-3H,1H3,(H3,8,9,10,11)/t12-;8-;/m00./s1
• InChIKey: ISNYZOCVXSGMJK-AFWBOVPJSA-N
• XLogP: 7.28
• TPSA: 219.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.87
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 158793313) is 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is Cc1ccc2c(N)[nH]nc2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1.

What is the InChIKey of 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is ISNYZOCVXSGMJK-AFWBOVPJSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C13H14F3N3O.C7H8N4/c1-11-2-3-13-17(25-11)28-29-18(13)27-20(33)31-12-7-9-30(10-12)15-5-4-14(26-19(15)31)16(32)6-8-21(22,23)24;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;1-4-2-3-5-6(8)10-11-7(5)9-4/h2-5,12H,6-10H2,1H3,(H2,25,27,28,29,33);1-2,8H,3-7H2,(H,17,18);2-3H,1H3,(H3,8,9,10,11)/t12-;8-;/m00./s1.

What are the key properties of 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 892.87 g/mol, XLogP of 7.28, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 158793313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).