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

C21H17F2N7O — CID 131953903

IUPAC(7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC[C@]1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C21H17F2N7O/c1-3-21(2)16-18(26-20(21)31)25-17(28-27-16)15-13-8-12(22)9-24-19(13)30(29-15)10-11-6-4-5-7-14(11)23/h4-9H,3,10H2,1-2H3,(H,25,26,28,31)/t21-/m0/s1
InChIKeyPZJWPCCZGYGNBE-NRFANRHFSA-N
MW421.41 g/mol
LogP3.23
Rot. Bonds4

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

(7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 131953903) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID131953903
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name(7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC[C@]1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C21H17F2N7O/c1-3-21(2)16-18(26-20(21)31)25-17(28-27-16)15-13-8-12(22)9-24-19(13)30(29-15)10-11-6-4-5-7-14(11)23/h4-9H,3,10H2,1-2H3,(H,25,26,28,31)/t21-/m0/s1
InChIKeyPZJWPCCZGYGNBE-NRFANRHFSA-N
XLogP3.23
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-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 (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 131953903) is (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC[C@]1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.
What is the InChIKey of (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is PZJWPCCZGYGNBE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-3-21(2)16-18(26-20(21)31)25-17(28-27-16)15-13-8-12(22)9-24-19(13)30(29-15)10-11-6-4-5-7-14(11)23/h4-9H,3,10H2,1-2H3,(H,25,26,28,31)/t21-/m0/s1.
What are the key properties of (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
(7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 421.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 131953903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).