(5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

C₅₉H₄₈F₁₀N₂₂O₃ — CID 161392400

About (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

(5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 161392400) has the molecular formula C₅₉H₄₈F₁₀N₂₂O₃ and a molecular weight of 1303.16 g/mol. Its IUPAC name is (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• PubChem CID: 161392400
• Molecular Formula: C₅₉H₄₈F₁₀N₂₂O₃
• Molecular Weight: 1303.16 g/mol
• Exact Mass: 1302.41
• IUPAC Name: (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.C[C@@]1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.Cc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)n[nH]1
• InChI: InChI=1S/C23H16F8N8O.C20H19FN8O2.C16H13FN6/c1-21(23(29,30)31)14-16(33-6-4-22(26,27)28)35-18(36-17(14)37-20(21)40)15-11-7-10(24)8-34-19(11)39(38-15)9-13-12(25)3-2-5-32-13;1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21;1-10-19-15(21-20-10)14-12-6-4-8-18-16(12)23(22-14)9-11-5-2-3-7-13(11)17/h2-3,5,7-8H,4,6,9H2,1H3,(H2,33,35,36,37,40);3-9H,10H2,1-2H3,(H4,22,23,25,26);2-8H,9H2,1H3,(H,19,20,21)/t21-;;/m0../s1
• InChIKey: VTDRKMVZAQKTOE-FGJQBABTSA-N
• XLogP: 9.90
• TPSA: 320.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.16
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The IUPAC name of (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 161392400) is (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

What is the SMILES notation for (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The canonical SMILES for (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.C[C@@]1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.Cc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)n[nH]1.

What is the InChIKey of (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The InChIKey is VTDRKMVZAQKTOE-FGJQBABTSA-N. The full InChI is InChI=1S/C23H16F8N8O.C20H19FN8O2.C16H13FN6/c1-21(23(29,30)31)14-16(33-6-4-22(26,27)28)35-18(36-17(14)37-20(21)40)15-11-7-10(24)8-34-19(11)39(38-15)9-13-12(25)3-2-5-32-13;1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21;1-10-19-15(21-20-10)14-12-6-4-8-18-16(12)23(22-14)9-11-5-2-3-7-13(11)17/h2-3,5,7-8H,4,6,9H2,1H3,(H2,33,35,36,37,40);3-9H,10H2,1-2H3,(H4,22,23,25,26);2-8H,9H2,1H3,(H,19,20,21)/t21-;;/m0../s1.

What are the key properties of (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

(5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 1303.16 g/mol, XLogP of 9.90, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 161392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161392400 — identifiers, structure, computed properties (public domain)

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