4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

C25H25F2N3O4S — CID 166729528

IUPAC4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)N1CCC(C2CS2)C(F)(F)C1
InChIInChI=1S/C25H25F2N3O4S/c1-29-11-17(15-4-6-28-10-16(15)23(29)31)14-8-19(33-2)22(20(9-14)34-3)24(32)30-7-5-18(21-12-35-21)25(26,27)13-30/h4,6,8-11,18,21H,5,7,12-13H2,1-3H3
InChIKeyKTYFUMXNLZOWME-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.83
Rot. Bonds5

About 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (PubChem CID 166729528) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
PubChem CID166729528
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)N1CCC(C2CS2)C(F)(F)C1
InChIInChI=1S/C25H25F2N3O4S/c1-29-11-17(15-4-6-28-10-16(15)23(29)31)14-8-19(33-2)22(20(9-14)34-3)24(32)30-7-5-18(21-12-35-21)25(26,27)13-30/h4,6,8-11,18,21H,5,7,12-13H2,1-3H3
InChIKeyKTYFUMXNLZOWME-UHFFFAOYSA-N
XLogP3.83
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
CID 164720342
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 154672640
4-(3,5-dimethoxy-4-propylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 160742919
4-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 139373794
4-[3,5-dimethoxy-4-[[2-(methylaminomethyl)azetidin-1-yl]methyl]phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 155026850
4-[3-chloro-4-[(3-fluoro-4-methyl-3-phosphanylpiperidin-1-yl)methyl]-5-methoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 169241818
4-[3,5-dimethoxy-4-(2-piperazin-1-ylethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 168729664
methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
CID 154672012
4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 166060376
4-(3-methoxy-4-propan-2-ylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 156707453
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The IUPAC name of 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (CID 166729528) is 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)N1CCC(C2CS2)C(F)(F)C1.
What is the InChIKey of 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The InChIKey is KTYFUMXNLZOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-29-11-17(15-4-6-28-10-16(15)23(29)31)14-8-19(33-2)22(20(9-14)34-3)24(32)30-7-5-18(21-12-35-21)25(26,27)13-30/h4,6,8-11,18,21H,5,7,12-13H2,1-3H3.
What are the key properties of 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one has a molecular weight of 501.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3-difluoro-4-(thiiran-2-yl)piperidine-1-carbonyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 166729528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).