1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea

C25H21FN6O2 — CID 160605274

IUPAC1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)NC1=Nc2nc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1
InChIInChI=1S/C25H21FN6O2/c1-2-27-25(34)30-22-13-15-8-10-20(28-23(15)29-22)18-11-14(7-9-19(18)26)12-21-16-5-3-4-6-17(16)24(33)32-31-21/h3-11H,2,12-13H2,1H3,(H,32,33)(H2,27,28,29,30,34)
InChIKeyREUCUXCHPCNMLE-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.62
Rot. Bonds4

About 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea (PubChem CID 160605274) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea
PubChem CID160605274
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)NC1=Nc2nc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1
InChIInChI=1S/C25H21FN6O2/c1-2-27-25(34)30-22-13-15-8-10-20(28-23(15)29-22)18-11-14(7-9-19(18)26)12-21-16-5-3-4-6-17(16)24(33)32-31-21/h3-11H,2,12-13H2,1H3,(H,32,33)(H2,27,28,29,30,34)
InChIKeyREUCUXCHPCNMLE-UHFFFAOYSA-N
XLogP3.62
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea with MolForge

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Related Compounds

4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
WO2022070068, Example 2
CID 163200359
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
(3E)-3-{2-[(3-methylphenyl)carbonyl]hydrazinylidene}-N-(pyridin-2-yl)butanamide
CID 9594651
2-(1-oxo-4-phenylphthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 1125223
5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57400210
4-[[4-[2-Fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653546
4-[[4-(6-Amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653861
4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea (CID 160605274) is 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea is CCNC(=O)NC1=Nc2nc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1.
What is the InChIKey of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea?
The InChIKey is REUCUXCHPCNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-2-27-25(34)30-22-13-15-8-10-20(28-23(15)29-22)18-11-14(7-9-19(18)26)12-21-16-5-3-4-6-17(16)24(33)32-31-21/h3-11H,2,12-13H2,1H3,(H,32,33)(H2,27,28,29,30,34).
What are the key properties of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea has a molecular weight of 456.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 160605274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).