N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide

C20H17ClF3N3OS — CID 46624890

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide (PubChem CID 46624890) has the molecular formula C20H17ClF3N3OS and a molecular weight of 439.89 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
• PubChem CID: 46624890
• Molecular Formula: C20H17ClF3N3OS
• Molecular Weight: 439.89 g/mol
• Exact Mass: 439.07
• IUPAC Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
• SMILES: Cc1c(C#N)c(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2c1CCC2
• InChI: InChI=1S/C20H17ClF3N3OS/c1-10-13-4-3-5-16(13)27-19(14(10)9-25)29-11(2)18(28)26-17-7-6-12(21)8-15(17)20(22,23)24/h6-8,11H,3-5H2,1-2H3,(H,26,28)
• InChIKey: AZJRXERZVORJHO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.89
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide (CID 46624890) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide is Cc1c(C#N)c(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2c1CCC2.

What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide?

The InChIKey is AZJRXERZVORJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3OS/c1-10-13-4-3-5-16(13)27-19(14(10)9-25)29-11(2)18(28)26-17-7-6-12(21)8-15(17)20(22,23)24/h6-8,11H,3-5H2,1-2H3,(H,26,28).

What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide?

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide has a molecular weight of 439.89 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 46624890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).