N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide

C31H28ClFN4O5S2 — CID 135236450

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide (PubChem CID 135236450) has the molecular formula C31H28ClFN4O5S2 and a molecular weight of 655.17 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide
• PubChem CID: 135236450
• Molecular Formula: C31H28ClFN4O5S2
• Molecular Weight: 655.17 g/mol
• Exact Mass: 654.12
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide
• SMILES: N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23?/m1/s1
• InChIKey: KVMBBUXCOHWOBJ-WTQRLHSKSA-N
• XLogP: 6.44
• TPSA: 136.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.17
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide (CID 135236450) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide is N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The InChIKey is KVMBBUXCOHWOBJ-WTQRLHSKSA-N. The full InChI is InChI=1S/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23?/m1/s1.

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide has a molecular weight of 655.17 g/mol, XLogP of 6.44, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]-2-(dithiolan-3-yl)acetamide is sourced from PubChem (CID 135236450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).