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

C69H49F21IN21O3 — CID 159883766

About 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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 159883766) has the molecular formula C69H49F21IN21O3 and a molecular weight of 1746.16 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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: 159883766
• Molecular Formula: C69H49F21IN21O3
• Molecular Weight: 1746.16 g/mol
• Exact Mass: 1745.30
• IUPAC Name: 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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(Cc4ccccc4F)c4ncc(F)cc34)nc(I)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.NCCC(F)(F)F
• InChI: InChI=1S/C24H17F8N7O.C21H12F5IN6O.C21H14F5N7O.C3H6F3N/c1-22(24(30,31)32)15-17(33-7-6-23(27,28)29)35-19(36-18(15)37-21(22)40)16-13-8-12(25)9-34-20(13)39(38-16)10-11-4-2-3-5-14(11)26;2*1-20(21(24,25)26)13-15(27)29-17(30-16(13)31-19(20)34)14-11-6-10(22)7-28-18(11)33(32-14)8-9-4-2-3-5-12(9)23;4-3(5,6)1-2-7/h2-5,8-9H,6-7,10H2,1H3,(H2,33,35,36,37,40);2-7H,8H2,1H3,(H,29,30,31,34);2-7H,8H2,1H3,(H3,27,29,30,31,34);1-2,7H2
• InChIKey: NTWGIFLHRHJUGT-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 320.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.16
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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 159883766) is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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(Cc4ccccc4F)c4ncc(F)cc34)nc(I)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(NCCC(F)(F)F)c21.NCCC(F)(F)F.

What is the InChIKey of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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 NTWGIFLHRHJUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F8N7O.C21H12F5IN6O.C21H14F5N7O.C3H6F3N/c1-22(24(30,31)32)15-17(33-7-6-23(27,28)29)35-19(36-18(15)37-21(22)40)16-13-8-12(25)9-34-20(13)39(38-16)10-11-4-2-3-5-14(11)26;2*1-20(21(24,25)26)13-15(27)29-17(30-16(13)31-19(20)34)14-11-6-10(22)7-28-18(11)33(32-14)8-9-4-2-3-5-12(9)23;4-3(5,6)1-2-7/h2-5,8-9H,6-7,10H2,1H3,(H2,33,35,36,37,40);2-7H,8H2,1H3,(H,29,30,31,34);2-7H,8H2,1H3,(H3,27,29,30,31,34);1-2,7H2.

What are the key properties of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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 1746.16 g/mol, XLogP of 14.41, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-[(2-fluorophenyl)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-[(2-fluorophenyl)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 159883766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).