N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide

C34H32ClFN4O5S2 — CID 135236956

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide (PubChem CID 135236956) has the molecular formula C34H32ClFN4O5S2 and a molecular weight of 695.24 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide
• PubChem CID: 135236956
• Molecular Formula: C34H32ClFN4O5S2
• Molecular Weight: 695.24 g/mol
• Exact Mass: 694.15
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide
• SMILES: CC1(C)OC[C@@H](COc2cc3ncc(C#N)c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2NC(=O)CC2CSSC2)O1
• InChI: InChI=1S/C34H32ClFN4O5S2/c1-34(2)44-17-25(45-34)16-43-31-12-28-26(11-29(31)40-32(41)9-21-18-46-47-19-21)33(22(13-37)14-38-28)39-24-6-7-30(27(35)10-24)42-15-20-4-3-5-23(36)8-20/h3-8,10-12,14,21,25H,9,15-19H2,1-2H3,(H,38,39)(H,40,41)/t25-/m1/s1
• InChIKey: RFGIPRBJETYOOS-RUZDIDTESA-N
• XLogP: 8.09
• TPSA: 114.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.24
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide (CID 135236956) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide is CC1(C)OC[C@@H](COc2cc3ncc(C#N)c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2NC(=O)CC2CSSC2)O1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide?

The InChIKey is RFGIPRBJETYOOS-RUZDIDTESA-N. The full InChI is InChI=1S/C34H32ClFN4O5S2/c1-34(2)44-17-25(45-34)16-43-31-12-28-26(11-29(31)40-32(41)9-21-18-46-47-19-21)33(22(13-37)14-38-28)39-24-6-7-30(27(35)10-24)42-15-20-4-3-5-23(36)8-20/h3-8,10-12,14,21,25H,9,15-19H2,1-2H3,(H,38,39)(H,40,41)/t25-/m1/s1.

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide has a molecular weight of 695.24 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinolin-6-yl]-2-(dithiolan-4-yl)acetamide is sourced from PubChem (CID 135236956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).