4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one

C22H26FN5OS — CID 166475264

IUPAC4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one
SMILESCC(SC1=C(N)CCN(c2cccc(N)c2F)C1=O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H26FN5OS/c1-14(15-7-8-19(26-13-15)27-10-2-3-11-27)30-21-17(25)9-12-28(22(21)29)18-6-4-5-16(24)20(18)23/h4-8,13-14H,2-3,9-12,24-25H2,1H3
InChIKeyPWUXZMQPMCLVRP-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.80
Rot. Bonds5

About 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one

4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one (PubChem CID 166475264) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one
PubChem CID166475264
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one
SMILESCC(SC1=C(N)CCN(c2cccc(N)c2F)C1=O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H26FN5OS/c1-14(15-7-8-19(26-13-15)27-10-2-3-11-27)30-21-17(25)9-12-28(22(21)29)18-6-4-5-16(24)20(18)23/h4-8,13-14H,2-3,9-12,24-25H2,1H3
InChIKeyPWUXZMQPMCLVRP-UHFFFAOYSA-N
XLogP3.80
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide
CID 71601111
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 71601251
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 71601252
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(2-pyridinyl)-
CID 486675
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(4-methyl-2-pyridinyl)-
CID 486681
1-Methyl-4-[[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]thio]-2-quinolinone
CID 3236276
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-pyridin-2-ylacetamide
CID 3242521
2-(1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-(4-methylpyridin-2-yl)acetamide
CID 3244018
1-ethyl-4-{[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thio}quinolin-2(1H)-one
CID 3245726
2-[(1-Ethyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-(5-methylpyridin-2-YL)acetamide
CID 16187882
N-(3-acetamidophenyl)-2-((2-oxo-1-(pyridin-3-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18581352
N-(3-acetamidophenyl)-2-((2-oxo-1-(pyridin-4-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18581353

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one (CID 166475264) is 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one is CC(SC1=C(N)CCN(c2cccc(N)c2F)C1=O)c1ccc(N2CCCC2)nc1.
What is the InChIKey of 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one?
The InChIKey is PWUXZMQPMCLVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-14(15-7-8-19(26-13-15)27-10-2-3-11-27)30-21-17(25)9-12-28(22(21)29)18-6-4-5-16(24)20(18)23/h4-8,13-14H,2-3,9-12,24-25H2,1H3.
What are the key properties of 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one?
4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one has a molecular weight of 427.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 166475264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).