4-(3,3-difluorobutylamino)-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

C24H19F7N8O — CID 123524477

About 4-(3,3-difluorobutylamino)-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

4-(3,3-difluorobutylamino)-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 (PubChem CID 123524477) has the molecular formula C24H19F7N8O and a molecular weight of 568.46 g/mol. Its IUPAC name is 4-(3,3-difluorobutylamino)-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.

Molecular Properties

• Compound Name: 4-(3,3-difluorobutylamino)-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
• PubChem CID: 123524477
• Molecular Formula: C24H19F7N8O
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-(3,3-difluorobutylamino)-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
• SMILES: CC(F)(F)CCNc1nc(-c2nn(Cc3ncccc3F)c3ncc(F)cc23)nc2c1C(C)(C(F)(F)F)C(=O)N2
• InChI: InChI=1S/C24H19F7N8O/c1-22(27,28)5-7-33-17-15-18(37-21(40)23(15,2)24(29,30)31)36-19(35-17)16-12-8-11(25)9-34-20(12)39(38-16)10-14-13(26)4-3-6-32-14/h3-4,6,8-9H,5,7,10H2,1-2H3,(H2,33,35,36,37,40)
• InChIKey: QPXCFGDPTOWRDX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutylamino)-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?

The IUPAC name of 4-(3,3-difluorobutylamino)-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 (CID 123524477) is 4-(3,3-difluorobutylamino)-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.

What is the SMILES notation for 4-(3,3-difluorobutylamino)-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?

The canonical SMILES for 4-(3,3-difluorobutylamino)-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 is CC(F)(F)CCNc1nc(-c2nn(Cc3ncccc3F)c3ncc(F)cc23)nc2c1C(C)(C(F)(F)F)C(=O)N2.

What is the InChIKey of 4-(3,3-difluorobutylamino)-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?

The InChIKey is QPXCFGDPTOWRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N8O/c1-22(27,28)5-7-33-17-15-18(37-21(40)23(15,2)24(29,30)31)36-19(35-17)16-12-8-11(25)9-34-20(12)39(38-16)10-14-13(26)4-3-6-32-14/h3-4,6,8-9H,5,7,10H2,1-2H3,(H2,33,35,36,37,40).

What are the key properties of 4-(3,3-difluorobutylamino)-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?

4-(3,3-difluorobutylamino)-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 has a molecular weight of 568.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorobutylamino)-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 is sourced from PubChem (CID 123524477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).