3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one

C25H21F2N3O2S — CID 11385762

IUPAC3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one
SMILESO=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C25H21F2N3O2S/c26-16-6-8-20(19(27)14-16)29-22-18-7-9-21(31)30(17-4-2-1-3-5-17)25(18)33-24(22)23(32)15-10-12-28-13-11-15/h1-9,14-15,28-29H,10-13H2
InChIKeyKGHGKZVVTVOVPY-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.26
Rot. Bonds5

About 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one

3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one (PubChem CID 11385762) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one
PubChem CID11385762
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one
SMILESO=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C25H21F2N3O2S/c26-16-6-8-20(19(27)14-16)29-22-18-7-9-21(31)30(17-4-2-1-3-5-17)25(18)33-24(22)23(32)15-10-12-28-13-11-15/h1-9,14-15,28-29H,10-13H2
InChIKeyKGHGKZVVTVOVPY-UHFFFAOYSA-N
XLogP5.26
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(7-(2,6-difluorobenzyl)-3-((benzyl(methyl)amino)methyl)-5-isobutyryl-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-2-yl)phenyl)isobutyramide
CID 9809590
N-(4-(7-(2,6-difluorobenzyl)-5-benzoyl-3-((benzyl(methyl)amino)methyl)-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-2-yl)phenyl)isobutyramide
CID 11700433
N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
CID 11614283
2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide
CID 11549071
4-Amino-5-benzoyl-2-[(4-methylphenyl)amino]-N-(propan-2-YL)thiophene-3-carboxamide
CID 4660039
3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 11592658
4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
CID 2394954
4-amino-5-benzoyl-2-[(2,6-dimethylphenyl)amino]-N-(4-fluorophenyl)thiophene-3-carboxamide
CID 4216247
4-Amino-5-(4-fluorobenzoyl)-2-[(2-methylphenyl)amino]-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
CID 5012688
4-amino-5-(4-fluorobenzoyl)-2-[(2-methylphenyl)amino]-N-(2-phenylethyl)thiophene-3-carboxamide
CID 5059450
N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-1-[(2-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 23607783
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,5-difluorobenzoyl)piperidine-3-carboxamide
CID 23607789

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one (CID 11385762) is 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one is O=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)cc1F)C1CCNCC1.
What is the InChIKey of 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one?
The InChIKey is KGHGKZVVTVOVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c26-16-6-8-20(19(27)14-16)29-22-18-7-9-21(31)30(17-4-2-1-3-5-17)25(18)33-24(22)23(32)15-10-12-28-13-11-15/h1-9,14-15,28-29H,10-13H2.
What are the key properties of 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one?
3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one has a molecular weight of 465.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 11385762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).