3-[5-fluoro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C21H18FN7O2 — CID 71187383

IUPAC3-[5-fluoro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCOc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)cc1
InChIInChI=1S/C21H18FN7O2/c1-21(2)16-18(25-20(21)30)24-17(27-26-16)15-14-8-12(22)9-23-19(14)29(28-15)10-11-4-6-13(31-3)7-5-11/h4-9H,10H2,1-3H3,(H,24,25,27,30)
InChIKeyDSTNEGGKBNVMIU-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.71
Rot. Bonds4

About 3-[5-fluoro-1-[(4-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-[(4-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 71187383) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(4-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-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71187383
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name3-[5-fluoro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCOc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)cc1
InChIInChI=1S/C21H18FN7O2/c1-21(2)16-18(25-20(21)30)24-17(27-26-16)15-14-8-12(22)9-23-19(14)29(28-15)10-11-4-6-13(31-3)7-5-11/h4-9H,10H2,1-3H3,(H,24,25,27,30)
InChIKeyDSTNEGGKBNVMIU-UHFFFAOYSA-N
XLogP2.71
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-fluoro-1-[(4-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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CID 74767127

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(4-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-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71187383) is 3-[5-fluoro-1-[(4-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-[(4-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-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is COc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[5-fluoro-1-[(4-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 DSTNEGGKBNVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-21(2)16-18(25-20(21)30)24-17(27-26-16)15-14-8-12(22)9-23-19(14)29(28-15)10-11-4-6-13(31-3)7-5-11/h4-9H,10H2,1-3H3,(H,24,25,27,30).
What are the key properties of 3-[5-fluoro-1-[(4-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-[(4-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 419.42 g/mol, XLogP of 2.71, 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-[(4-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 71187383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).