5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one

C16H19FN4OS — CID 171489036

IUPAC5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one
SMILESC=NC1=C(SCc2ccc(N3CCCC3)nc2F)C(=O)NCC1
InChIInChI=1S/C16H19FN4OS/c1-18-12-6-7-19-16(22)14(12)23-10-11-4-5-13(20-15(11)17)21-8-2-3-9-21/h4-5H,1-3,6-10H2,(H,19,22)
InChIKeyBJHLUHIWPAITFQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.49
Rot. Bonds5

About 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one

5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one (PubChem CID 171489036) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one
PubChem CID171489036
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one
SMILESC=NC1=C(SCc2ccc(N3CCCC3)nc2F)C(=O)NCC1
InChIInChI=1S/C16H19FN4OS/c1-18-12-6-7-19-16(22)14(12)23-10-11-4-5-13(20-15(11)17)21-8-2-3-9-21/h4-5H,1-3,6-10H2,(H,19,22)
InChIKeyBJHLUHIWPAITFQ-UHFFFAOYSA-N
XLogP2.49
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(6-methyl-2-pyridinyl)-
CID 486679
2-(2,6-Difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)thiazolidin-4-one
CID 497213
(2S,5S)-2-(2,6-difluorophenyl)-5-methyl-3-(6-methyl-2-pyridyl)thiazolidin-4-one
CID 497222
(2S,5S)-2-(2,6-difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)-5-methyl-thiazolidin-4-one
CID 497224
(2S,5R)-2-(2,6-difluorophenyl)-5-methyl-3-(6-methyl-2-pyridyl)thiazolidin-4-one
CID 497225
N-(rel-(3R,4S)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-2-(methylthio)acetamide dihydrochloride
CID 72883659
2-((4-fluorophenyl)thio)-N-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)acetamide
CID 76148936
N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-(6,7-dihydroquinolin-6-yl)-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255147
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-[4-(dimethylamino)-6,7-dihydroquinazolin-6-yl]-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255154
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-(4-pyrrolidin-1-yl-6,7-dihydroquinazolin-6-yl)-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255158
4-ethyl-2-[6-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 136228324

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one (CID 171489036) is 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one is C=NC1=C(SCc2ccc(N3CCCC3)nc2F)C(=O)NCC1.
What is the InChIKey of 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is BJHLUHIWPAITFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-18-12-6-7-19-16(22)14(12)23-10-11-4-5-13(20-15(11)17)21-8-2-3-9-21/h4-5H,1-3,6-10H2,(H,19,22).
What are the key properties of 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one?
5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 334.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 171489036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).