2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H16F3N7O — CID 130348872

IUPAC2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-c2nn(Cc3c(F)cncc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C21H16F3N7O/c1-9-15-17(29-20(32)21(15,2)3)28-18(27-9)16-11-4-10(22)5-26-19(11)31(30-16)8-12-13(23)6-25-7-14(12)24/h4-7H,8H2,1-3H3,(H,27,28,29,32)
InChIKeyVKTQZGGIEVZVOS-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.29
Rot. Bonds3

About 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 130348872) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID130348872
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-c2nn(Cc3c(F)cncc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C21H16F3N7O/c1-9-15-17(29-20(32)21(15,2)3)28-18(27-9)16-11-4-10(22)5-26-19(11)31(30-16)8-12-13(23)6-25-7-14(12)24/h4-7H,8H2,1-3H3,(H,27,28,29,32)
InChIKeyVKTQZGGIEVZVOS-UHFFFAOYSA-N
XLogP3.29
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726
(9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4-triene-7,12-dione
CID 169021100
4-amino-2-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-5-(2-hydroxyethyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 169020907
(9R)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 169020939
(9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 169020999
1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoro-3-methylpyrazolo[5,4-b]pyridine
CID 130348871
2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-(2-methoxyethyl)-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319793
(4R)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-hydroxy-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547919
N-(cyclopropylmethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,5,5-trimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130317723
2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118903205
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285652
N-(2-amino-4,4-difluoro-2-methylbutyl)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319620

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 130348872) is 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(-c2nn(Cc3c(F)cncc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2.
What is the InChIKey of 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VKTQZGGIEVZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c1-9-15-17(29-20(32)21(15,2)3)28-18(27-9)16-11-4-10(22)5-26-19(11)31(30-16)8-12-13(23)6-25-7-14(12)24/h4-7H,8H2,1-3H3,(H,27,28,29,32).
What are the key properties of 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 439.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 130348872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).