N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide

C25H26ClFN4O6S2 — CID 135236920

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide (PubChem CID 135236920) has the molecular formula C25H26ClFN4O6S2 and a molecular weight of 597.09 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide
• PubChem CID: 135236920
• Molecular Formula: C25H26ClFN4O6S2
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.10
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide
• SMILES: N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)CCC3CCS(O)(O)S3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C25H26ClFN4O6S2/c26-19-7-15(1-3-20(19)27)30-25-14(10-28)11-29-21-9-23(37-13-16(33)12-32)22(8-18(21)25)31-24(34)4-2-17-5-6-39(35,36)38-17/h1,3,7-9,11,16-17,32-33,35-36H,2,4-6,12-13H2,(H,29,30)(H,31,34)
• InChIKey: VXMZQRXLAGHECT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 167.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	6
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-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide (CID 135236920) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide is N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)CCC3CCS(O)(O)S3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide?

The InChIKey is VXMZQRXLAGHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O6S2/c26-19-7-15(1-3-20(19)27)30-25-14(10-28)11-29-21-9-23(37-13-16(33)12-32)22(8-18(21)25)31-24(34)4-2-17-5-6-39(35,36)38-17/h1,3,7-9,11,16-17,32-33,35-36H,2,4-6,12-13H2,(H,29,30)(H,31,34).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide has a molecular weight of 597.09 g/mol, XLogP of 5.26, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide is sourced from PubChem (CID 135236920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).