5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide

C29H33ClF3N3O3S — CID 146323163

About 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide (PubChem CID 146323163) has the molecular formula C29H33ClF3N3O3S and a molecular weight of 596.12 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide
• PubChem CID: 146323163
• Molecular Formula: C29H33ClF3N3O3S
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.19
• IUPAC Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide
• SMILES: CCCC12CC(C(=O)NC)CC(C#Cc3cc(C(=O)Nc4cc(F)c(=O)n(CC(F)F)c4)sc3Cl)CCC1(C)C2
• InChI: InChI=1S/C29H33ClF3N3O3S/c1-4-8-29-13-19(25(37)34-3)10-17(7-9-28(29,2)16-29)5-6-18-11-22(40-24(18)30)26(38)35-20-12-21(31)27(39)36(14-20)15-23(32)33/h11-12,14,17,19,23H,4,7-10,13,15-16H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: NWWCFJUYLRALME-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide (CID 146323163) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide is CCCC12CC(C(=O)NC)CC(C#Cc3cc(C(=O)Nc4cc(F)c(=O)n(CC(F)F)c4)sc3Cl)CCC1(C)C2.

What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide?

The InChIKey is NWWCFJUYLRALME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N3O3S/c1-4-8-29-13-19(25(37)34-3)10-17(7-9-28(29,2)16-29)5-6-18-11-22(40-24(18)30)26(38)35-20-12-21(31)27(39)36(14-20)15-23(32)33/h11-12,14,17,19,23H,4,7-10,13,15-16H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide?

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide has a molecular weight of 596.12 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).