4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H23F2N5O4S — CID 73291800

IUPAC4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIInChI=1S/C31H23F2N5O4S/c1-3-41-25-11-13-38(20-7-4-18(32)5-8-20)31(40)28(25)30(39)36-19-6-9-24(21(33)14-19)42-26-10-12-34-22-15-27(43-29(22)26)23-16-37(2)17-35-23/h4-17H,3H2,1-2H3,(H,36,39)
InChIKeyHVCCYRAHPMMFKT-UHFFFAOYSA-N
MW599.62 g/mol
LogP6.57
Rot. Bonds8

About 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 73291800) has the molecular formula C31H23F2N5O4S and a molecular weight of 599.62 g/mol. Its IUPAC name is 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID73291800
Molecular FormulaC31H23F2N5O4S
Molecular Weight599.62 g/mol
Exact Mass599.14
IUPAC Name4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIInChI=1S/C31H23F2N5O4S/c1-3-41-25-11-13-38(20-7-4-18(32)5-8-20)31(40)28(25)30(39)36-19-6-9-24(21(33)14-19)42-26-10-12-34-22-15-27(43-29(22)26)23-16-37(2)17-35-23/h4-17H,3H2,1-2H3,(H,36,39)
InChIKeyHVCCYRAHPMMFKT-UHFFFAOYSA-N
XLogP6.57
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 73291800) is 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1.
What is the InChIKey of 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is HVCCYRAHPMMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N5O4S/c1-3-41-25-11-13-38(20-7-4-18(32)5-8-20)31(40)28(25)30(39)36-19-6-9-24(21(33)14-19)42-26-10-12-34-22-15-27(43-29(22)26)23-16-37(2)17-35-23/h4-17H,3H2,1-2H3,(H,36,39).
What are the key properties of 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 599.62 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 73291800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).