N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C33H31F3N6O3S — CID 11520232

About N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11520232) has the molecular formula C33H31F3N6O3S and a molecular weight of 648.71 g/mol. Its IUPAC name is N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• PubChem CID: 11520232
• Molecular Formula: C33H31F3N6O3S
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.21
• IUPAC Name: N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• SMILES: CN1CCCC1CCNc1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O
• InChI: InChI=1S/C33H31F3N6O3S/c1-42-13-4-5-23(42)9-12-38-27-28(30(44)29(27)43)40-21-15-20(33(34,35)36)16-22(17-21)41-32(45)31-26(10-14-46-31)39-18-19-8-11-37-25-7-3-2-6-24(19)25/h2-3,6-8,10-11,14-17,23,38-40H,4-5,9,12-13,18H2,1H3,(H,41,45)
• InChIKey: CFTLFQGQXLWDDA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 115.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The IUPAC name of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11520232) is N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The canonical SMILES for N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CN1CCCC1CCNc1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O.

What is the InChIKey of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The InChIKey is CFTLFQGQXLWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3S/c1-42-13-4-5-23(42)9-12-38-27-28(30(44)29(27)43)40-21-15-20(33(34,35)36)16-22(17-21)41-32(45)31-26(10-14-46-31)39-18-19-8-11-37-25-7-3-2-6-24(19)25/h2-3,6-8,10-11,14-17,23,38-40H,4-5,9,12-13,18H2,1H3,(H,41,45).

What are the key properties of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 648.71 g/mol, XLogP of 6.42, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11520232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).