3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one

C27H25F2N3O2S — CID 67533692

IUPAC3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CCN(C)CC3)sc3c2ccc(=O)n3-c2ccc(F)cc2)ccc1F
InChIInChI=1S/C27H25F2N3O2S/c1-16-15-17(3-9-22(16)29)25(34)24-21-8-10-23(33)32(20-6-4-18(28)5-7-20)27(21)35-26(24)30-19-11-13-31(2)14-12-19/h3-10,15,19,30H,11-14H2,1-2H3
InChIKeyZTUDBKFKHZQGGR-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.38
Rot. Bonds5

About 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one

3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one (PubChem CID 67533692) has the molecular formula C27H25F2N3O2S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one
PubChem CID67533692
Molecular FormulaC27H25F2N3O2S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CCN(C)CC3)sc3c2ccc(=O)n3-c2ccc(F)cc2)ccc1F
InChIInChI=1S/C27H25F2N3O2S/c1-16-15-17(3-9-22(16)29)25(34)24-21-8-10-23(33)32(20-6-4-18(28)5-7-20)27(21)35-26(24)30-19-11-13-31(2)14-12-19/h3-10,15,19,30H,11-14H2,1-2H3
InChIKeyZTUDBKFKHZQGGR-UHFFFAOYSA-N
XLogP5.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one (CID 67533692) is 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one is Cc1cc(C(=O)c2c(NC3CCN(C)CC3)sc3c2ccc(=O)n3-c2ccc(F)cc2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one?
The InChIKey is ZTUDBKFKHZQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2S/c1-16-15-17(3-9-22(16)29)25(34)24-21-8-10-23(33)32(20-6-4-18(28)5-7-20)27(21)35-26(24)30-19-11-13-31(2)14-12-19/h3-10,15,19,30H,11-14H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one?
3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one has a molecular weight of 493.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67533692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).