(9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine

C45H47N15O — CID 159140883

About (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine

(9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine (PubChem CID 159140883) has the molecular formula C45H47N15O and a molecular weight of 813.98 g/mol. Its IUPAC name is (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine.

Molecular Properties

• Compound Name: (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine
• PubChem CID: 159140883
• Molecular Formula: C45H47N15O
• Molecular Weight: 813.98 g/mol
• Exact Mass: 813.41
• IUPAC Name: (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine
• SMILES: C.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]ncc4c2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Nc1cnc2[nH]ncc2c1
• InChI: InChI=1S/C23H21N7O.C15H16N4.C6H6N4.CH4/c1-14-10-15(6-8-24-14)19-4-5-21-22(27-19)30(18-7-9-29(21)13-18)23(31)26-17-2-3-20-16(11-17)12-25-28-20;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;7-5-1-4-2-9-10-6(4)8-3-5;/h2-6,8,10-12,18H,7,9,13H2,1H3,(H,25,28)(H,26,31);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);1-3H,7H2,(H,8,9,10);1H4/t18-;12-;;/m00../s1
• InChIKey: KIBRSVKKAFNLBF-BWTKDZIWSA-N
• XLogP: 7.59
• TPSA: 198.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.98
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine (CID 159140883) is (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine.

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

The canonical SMILES for (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine is C.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]ncc4c2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Nc1cnc2[nH]ncc2c1.

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

The InChIKey is KIBRSVKKAFNLBF-BWTKDZIWSA-N. The full InChI is InChI=1S/C23H21N7O.C15H16N4.C6H6N4.CH4/c1-14-10-15(6-8-24-14)19-4-5-21-22(27-19)30(18-7-9-29(21)13-18)23(31)26-17-2-3-20-16(11-17)12-25-28-20;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;7-5-1-4-2-9-10-6(4)8-3-5;/h2-6,8,10-12,18H,7,9,13H2,1H3,(H,25,28)(H,26,31);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);1-3H,7H2,(H,8,9,10);1H4/t18-;12-;;/m00../s1.

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

(9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine has a molecular weight of 813.98 g/mol, XLogP of 7.59, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine is sourced from PubChem (CID 159140883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).