4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine

C66H46F21IN24O3 — CID 159101431

About 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine

4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine (PubChem CID 159101431) has the molecular formula C66H46F21IN24O3 and a molecular weight of 1749.12 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine.

Molecular Properties

• Compound Name: 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine
• PubChem CID: 159101431
• Molecular Formula: C66H46F21IN24O3
• Molecular Weight: 1749.12 g/mol
• Exact Mass: 1748.29
• IUPAC Name: 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine
• SMILES: CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(I)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(N)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.NCCC(F)(F)F
• InChI: InChI=1S/C23H16F8N8O.C20H11F5IN7O.C20H13F5N8O.C3H6F3N/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;2*1-19(20(23,24)25)12-14(26)29-16(30-15(12)31-18(19)34)13-9-5-8(21)6-28-17(9)33(32-13)7-11-10(22)3-2-4-27-11;4-3(5,6)1-2-7/h2-3,5,7-8H,4,6,9H2,1H3,(H2,33,35,36,37,40);2-6H,7H2,1H3,(H,29,30,31,34);2-6H,7H2,1H3,(H3,26,29,30,31,34);1-2,7H2
• InChIKey: KDIHIPNCEOHDLF-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 359.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.12
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine?

The IUPAC name of 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine (CID 159101431) is 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine.

What is the SMILES notation for 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine?

The canonical SMILES for 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine is CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(I)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(N)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.NCCC(F)(F)F.

What is the InChIKey of 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine?

The InChIKey is KDIHIPNCEOHDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F8N8O.C20H11F5IN7O.C20H13F5N8O.C3H6F3N/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;2*1-19(20(23,24)25)12-14(26)29-16(30-15(12)31-18(19)34)13-9-5-8(21)6-28-17(9)33(32-13)7-11-10(22)3-2-4-27-11;4-3(5,6)1-2-7/h2-3,5,7-8H,4,6,9H2,1H3,(H2,33,35,36,37,40);2-6H,7H2,1H3,(H,29,30,31,34);2-6H,7H2,1H3,(H3,26,29,30,31,34);1-2,7H2.

What are the key properties of 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine?

4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine has a molecular weight of 1749.12 g/mol, XLogP of 12.59, 13 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;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;3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 159101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).