5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide

C27H20ClFN4O4S — CID 146870904

About 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide

5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide (PubChem CID 146870904) has the molecular formula C27H20ClFN4O4S and a molecular weight of 551.00 g/mol. Its IUPAC name is 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide
• PubChem CID: 146870904
• Molecular Formula: C27H20ClFN4O4S
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.09
• IUPAC Name: 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide
• SMILES: COc1cn(C(Cc2ccncc2)C(=O)Cc2cc(F)c(C(N)=O)s2)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C27H20ClFN4O4S/c1-37-24-14-33(25(35)12-20(24)19-9-17(28)3-2-16(19)13-30)22(8-15-4-6-32-7-5-15)23(34)11-18-10-21(29)26(38-18)27(31)36/h2-7,9-10,12,14,22H,8,11H2,1H3,(H2,31,36)
• InChIKey: SOABHEVPIUAFJV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 128.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide?

The IUPAC name of 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide (CID 146870904) is 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide.

What is the SMILES notation for 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide?

The canonical SMILES for 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide is COc1cn(C(Cc2ccncc2)C(=O)Cc2cc(F)c(C(N)=O)s2)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide?

The InChIKey is SOABHEVPIUAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O4S/c1-37-24-14-33(25(35)12-20(24)19-9-17(28)3-2-16(19)13-30)22(8-15-4-6-32-7-5-15)23(34)11-18-10-21(29)26(38-18)27(31)36/h2-7,9-10,12,14,22H,8,11H2,1H3,(H2,31,36).

What are the key properties of 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide?

5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide has a molecular weight of 551.00 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-4-ylbutyl]-3-fluorothiophene-2-carboxamide is sourced from PubChem (CID 146870904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).