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

C21H14F2N6O — CID 56597208

IUPAC2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc2C12CC2
InChIInChI=1S/C21H14F2N6O/c22-12-4-3-11(15(23)8-12)10-29-19-13(2-1-7-24-19)16(28-29)18-25-9-14-17(26-18)27-20(30)21(14)5-6-21/h1-4,7-9H,5-6,10H2,(H,25,26,27,30)
InChIKeyREMJSNLUQMBAEP-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 56597208) has the molecular formula C21H14F2N6O and a molecular weight of 404.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
PubChem CID56597208
Molecular FormulaC21H14F2N6O
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc2C12CC2
InChIInChI=1S/C21H14F2N6O/c22-12-4-3-11(15(23)8-12)10-29-19-13(2-1-7-24-19)16(28-29)18-25-9-14-17(26-18)27-20(30)21(14)5-6-21/h1-4,7-9H,5-6,10H2,(H,25,26,27,30)
InChIKeyREMJSNLUQMBAEP-UHFFFAOYSA-N
XLogP3.20
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc2C12CC2.
What is the InChIKey of 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?
The InChIKey is REMJSNLUQMBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O/c22-12-4-3-11(15(23)8-12)10-29-19-13(2-1-7-24-19)16(28-29)18-25-9-14-17(26-18)27-20(30)21(14)5-6-21/h1-4,7-9H,5-6,10H2,(H,25,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 404.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56597208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).