2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one

C22H15F3N6O2 — CID 56598507

IUPAC2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncc(F)cc34)ncc2C12CCOC2
InChIInChI=1S/C22H15F3N6O2/c23-12-2-1-11(16(25)6-12)9-31-20-14(5-13(24)7-27-20)17(30-31)19-26-8-15-18(28-19)29-21(32)22(15)3-4-33-10-22/h1-2,5-8H,3-4,9-10H2,(H,26,28,29,32)
InChIKeyUESZPSAPLICKKS-UHFFFAOYSA-N
MW452.40 g/mol
LogP2.96
Rot. Bonds3

About 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one

2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one (PubChem CID 56598507) has the molecular formula C22H15F3N6O2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one
PubChem CID56598507
Molecular FormulaC22H15F3N6O2
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncc(F)cc34)ncc2C12CCOC2
InChIInChI=1S/C22H15F3N6O2/c23-12-2-1-11(16(25)6-12)9-31-20-14(5-13(24)7-27-20)17(30-31)19-26-8-15-18(28-19)29-21(32)22(15)3-4-33-10-22/h1-2,5-8H,3-4,9-10H2,(H,26,28,29,32)
InChIKeyUESZPSAPLICKKS-UHFFFAOYSA-N
XLogP2.96
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one with MolForge

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Related Compounds

2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
CID 56597208
1-[(2,4-difluorophenyl)methyl]-5-fluoro-3-iodopyrazolo[5,4-b]pyridine
CID 66656029
(4R)-4-acetyl-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-oxa-2,9,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-one
CID 170092926
5,5-difluoro-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-7-oxa-2,9,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-one
CID 169020913
(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
(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
CID 169020918
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
3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[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 169020923
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
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
ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate
CID 88533825
3-[5-fluoro-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 71621683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one?
The IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one (CID 56598507) is 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one.
What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one?
The canonical SMILES for 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one is O=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncc(F)cc34)ncc2C12CCOC2.
What is the InChIKey of 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one?
The InChIKey is UESZPSAPLICKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O2/c23-12-2-1-11(16(25)6-12)9-31-20-14(5-13(24)7-27-20)17(30-31)19-26-8-15-18(28-19)29-21(32)22(15)3-4-33-10-22/h1-2,5-8H,3-4,9-10H2,(H,26,28,29,32).
What are the key properties of 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one?
2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one has a molecular weight of 452.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,3'-oxolane]-6-one is sourced from PubChem (CID 56598507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).