N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide

C33H35FN4O5S2 — CID 155184974

About N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 155184974) has the molecular formula C33H35FN4O5S2 and a molecular weight of 650.80 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 155184974
• Molecular Formula: C33H35FN4O5S2
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C)CC4)cc3F)ccnc2cc1OCCCCCNC(=O)CSSc1ccccn1
• InChI: InChI=1S/C33H35FN4O5S2/c1-33(12-13-33)32(40)38-22-9-10-27(24(34)18-22)43-26-11-16-35-25-20-29(28(41-2)19-23(25)26)42-17-7-3-5-14-36-30(39)21-44-45-31-8-4-6-15-37-31/h4,6,8-11,15-16,18-20H,3,5,7,12-14,17,21H2,1-2H3,(H,36,39)(H,38,40)
• InChIKey: RZGAIKKTUZWQAF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide (CID 155184974) is N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C)CC4)cc3F)ccnc2cc1OCCCCCNC(=O)CSSc1ccccn1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is RZGAIKKTUZWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5S2/c1-33(12-13-33)32(40)38-22-9-10-27(24(34)18-22)43-26-11-16-35-25-20-29(28(41-2)19-23(25)26)42-17-7-3-5-14-36-30(39)21-44-45-31-8-4-6-15-37-31/h4,6,8-11,15-16,18-20H,3,5,7,12-14,17,21H2,1-2H3,(H,36,39)(H,38,40).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 650.80 g/mol, XLogP of 7.41, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155184974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).