3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide

C30H35ClF3N5OS — CID 138547285

About 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide

3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide (PubChem CID 138547285) has the molecular formula C30H35ClF3N5OS and a molecular weight of 606.16 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
• PubChem CID: 138547285
• Molecular Formula: C30H35ClF3N5OS
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.22
• IUPAC Name: 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
• SMILES: CCCSN1CCNCC1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)c1ccc(C(C)(F)F)nc1
• InChI: InChI=1S/C30H35ClF3N5OS/c1-3-14-41-39-13-12-35-17-23(39)9-10-24-26(32)18-36-19-27(24)38-29(40)15-25(20-4-7-22(31)8-5-20)21-6-11-28(37-16-21)30(2,33)34/h4-8,11,16,18-19,23,25,35H,3,9-10,12-15,17H2,1-2H3,(H,38,40)
• InChIKey: WHTPSJGKAIEFSX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide (CID 138547285) is 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide is CCCSN1CCNCC1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)c1ccc(C(C)(F)F)nc1.

What is the InChIKey of 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?

The InChIKey is WHTPSJGKAIEFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5OS/c1-3-14-41-39-13-12-35-17-23(39)9-10-24-26(32)18-36-19-27(24)38-29(40)15-25(20-4-7-22(31)8-5-20)21-6-11-28(37-16-21)30(2,33)34/h4-8,11,16,18-19,23,25,35H,3,9-10,12-15,17H2,1-2H3,(H,38,40).

What are the key properties of 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?

3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide has a molecular weight of 606.16 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138547285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).