(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

C43H47F6N17O5 — CID 157453888

About (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 157453888) has the molecular formula C43H47F6N17O5 and a molecular weight of 995.95 g/mol. Its IUPAC name is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 157453888
• Molecular Formula: C43H47F6N17O5
• Molecular Weight: 995.95 g/mol
• Exact Mass: 995.39
• IUPAC Name: (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@@H](N)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C22H23F3N8O2.C18H18N8O3.C3H6F3N/c1-11(22(23,24)25)8-16(34)19-26-9-15-20(28-19)33(13-4-3-7-32(15)10-13)21(35)29-18-14-6-5-12(2)27-17(14)30-31-18;1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26;1-2(7)3(4,5)6/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H2,27,29,30,31,35);4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29);2H,7H2,1H3/t11-,13-;10-;2-/m001/s1
• InChIKey: BTCUEFHRFDNKKX-KNPSDZRCSA-N
• XLogP: 6.52
• TPSA: 286.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.95
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (CID 157453888) is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is C[C@@H](N)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is BTCUEFHRFDNKKX-KNPSDZRCSA-N. The full InChI is InChI=1S/C22H23F3N8O2.C18H18N8O3.C3H6F3N/c1-11(22(23,24)25)8-16(34)19-26-9-15-20(28-19)33(13-4-3-7-32(15)10-13)21(35)29-18-14-6-5-12(2)27-17(14)30-31-18;1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26;1-2(7)3(4,5)6/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H2,27,29,30,31,35);4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29);2H,7H2,1H3/t11-,13-;10-;2-/m001/s1.

What are the key properties of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 995.95 g/mol, XLogP of 6.52, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 157453888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).