1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one

C22H25F2N5OS — CID 166475226

IUPAC1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
SMILESCNC1=C(SCc2ccc(N3CCC(F)C3)nc2)C(=O)N(c2cccc(N)c2F)CC1
InChIInChI=1S/C22H25F2N5OS/c1-26-17-8-10-29(18-4-2-3-16(25)20(18)24)22(30)21(17)31-13-14-5-6-19(27-11-14)28-9-7-15(23)12-28/h2-6,11,15,26H,7-10,12-13,25H2,1H3
InChIKeyKWVXRVDZVQABQB-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.45
Rot. Bonds6

About 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one

1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one (PubChem CID 166475226) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
PubChem CID166475226
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
SMILESCNC1=C(SCc2ccc(N3CCC(F)C3)nc2)C(=O)N(c2cccc(N)c2F)CC1
InChIInChI=1S/C22H25F2N5OS/c1-26-17-8-10-29(18-4-2-3-16(25)20(18)24)22(30)21(17)31-13-14-5-6-19(27-11-14)28-9-7-15(23)12-28/h2-6,11,15,26H,7-10,12-13,25H2,1H3
InChIKeyKWVXRVDZVQABQB-UHFFFAOYSA-N
XLogP3.45
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.45
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

4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(2-pyridinyl)-
CID 486675
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(4-methyl-2-pyridinyl)-
CID 486681
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
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
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
CID 134140976
(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134156662
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(5-methyl-2-pyridinyl)-
CID 486685
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
CID 134800256
2-[(6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-2-pyridinylacetamide
CID 135485463
2-(4-Fluorophenyl)-3-(2-pyridyl)thiazolidin-4-one
CID 25168713

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one?
The IUPAC name of 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one (CID 166475226) is 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one is CNC1=C(SCc2ccc(N3CCC(F)C3)nc2)C(=O)N(c2cccc(N)c2F)CC1.
What is the InChIKey of 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one?
The InChIKey is KWVXRVDZVQABQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-26-17-8-10-29(18-4-2-3-16(25)20(18)24)22(30)21(17)31-13-14-5-6-19(27-11-14)28-9-7-15(23)12-28/h2-6,11,15,26H,7-10,12-13,25H2,1H3.
What are the key properties of 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one?
1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one has a molecular weight of 445.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one is sourced from PubChem (CID 166475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).