2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C31H27F2N5O2S — CID 58949460

IUPAC2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCN1CCC(c2cc3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c3s2)CC1
InChIInChI=1S/C31H27F2N5O2S/c1-38-15-11-19(12-16-38)28-18-25-29(41-28)27(10-14-34-25)40-26-9-8-22(17-24(26)33)36-30-23(3-2-13-35-30)31(39)37-21-6-4-20(32)5-7-21/h2-10,13-14,17-19H,11-12,15-16H2,1H3,(H,35,36)(H,37,39)
InChIKeyLHOOQZUQPVOXBP-UHFFFAOYSA-N
MW571.65 g/mol
LogP7.57
Rot. Bonds7

About 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 58949460) has the molecular formula C31H27F2N5O2S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID58949460
Molecular FormulaC31H27F2N5O2S
Molecular Weight571.65 g/mol
Exact Mass571.19
IUPAC Name2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCN1CCC(c2cc3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c3s2)CC1
InChIInChI=1S/C31H27F2N5O2S/c1-38-15-11-19(12-16-38)28-18-25-29(41-28)27(10-14-34-25)40-26-9-8-22(17-24(26)33)36-30-23(3-2-13-35-30)31(39)37-21-6-4-20(32)5-7-21/h2-10,13-14,17-19H,11-12,15-16H2,1H3,(H,35,36)(H,37,39)
InChIKeyLHOOQZUQPVOXBP-UHFFFAOYSA-N
XLogP7.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 58949460) is 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is CN1CCC(c2cc3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c3s2)CC1.
What is the InChIKey of 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is LHOOQZUQPVOXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O2S/c1-38-15-11-19(12-16-38)28-18-25-29(41-28)27(10-14-34-25)40-26-9-8-22(17-24(26)33)36-30-23(3-2-13-35-30)31(39)37-21-6-4-20(32)5-7-21/h2-10,13-14,17-19H,11-12,15-16H2,1H3,(H,35,36)(H,37,39).
What are the key properties of 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 58949460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).