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

C21H17F2N7O2 — CID 71621683

IUPAC3-[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
SMILESCOc1cccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c1F
InChIInChI=1S/C21H17F2N7O2/c1-21(2)16-18(26-20(21)31)25-17(28-27-16)15-12-7-11(22)8-24-19(12)30(29-15)9-10-5-4-6-13(32-3)14(10)23/h4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyLRHJKYPJFDSLBU-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.85
Rot. Bonds4

About 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

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 (PubChem CID 71621683) has the molecular formula C21H17F2N7O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID71621683
Molecular FormulaC21H17F2N7O2
Molecular Weight437.41 g/mol
Exact Mass437.14
IUPAC Name3-[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
SMILESCOc1cccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c1F
InChIInChI=1S/C21H17F2N7O2/c1-21(2)16-18(26-20(21)31)25-17(28-27-16)15-12-7-11(22)8-24-19(12)30(29-15)9-10-5-4-6-13(32-3)14(10)23/h4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyLRHJKYPJFDSLBU-UHFFFAOYSA-N
XLogP2.85
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
(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
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
(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
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
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
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
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285704
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
ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 169021000
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c1F.
What is the InChIKey of 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?
The InChIKey is LRHJKYPJFDSLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O2/c1-21(2)16-18(26-20(21)31)25-17(28-27-16)15-12-7-11(22)8-24-19(12)30(29-15)9-10-5-4-6-13(32-3)14(10)23/h4-8H,9H2,1-3H3,(H,25,26,28,31).
What are the key properties of 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?
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 has a molecular weight of 437.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71621683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).