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

C20H14F3N7O — CID 56597210

IUPAC3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4cccc(F)c4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C20H14F3N7O/c1-20(2)15-17(26-19(20)31)25-16(28-27-15)14-11-6-10(21)7-24-18(11)30(29-14)8-9-4-3-5-12(22)13(9)23/h3-7H,8H2,1-2H3,(H,25,26,28,31)
InChIKeyPHPZNBFARXDEDD-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.98
Rot. Bonds3

About 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 56597210) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID56597210
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4cccc(F)c4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C20H14F3N7O/c1-20(2)15-17(26-19(20)31)25-16(28-27-15)14-11-6-10(21)7-24-18(11)30(29-14)8-9-4-3-5-12(22)13(9)23/h3-7H,8H2,1-2H3,(H,25,26,28,31)
InChIKeyPHPZNBFARXDEDD-UHFFFAOYSA-N
XLogP2.98
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 56597210) is 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4cccc(F)c4F)c4ncc(F)cc34)nnc21.
What is the InChIKey of 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is PHPZNBFARXDEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c1-20(2)15-17(26-19(20)31)25-16(28-27-15)14-11-6-10(21)7-24-18(11)30(29-14)8-9-4-3-5-12(22)13(9)23/h3-7H,8H2,1-2H3,(H,25,26,28,31).
What are the key properties of 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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 425.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[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 56597210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).