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

C33H33F3N6O3S — CID 143205115

IUPACN-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN1CCCC1CCNC1C(=O)C(=O)C1Nc1cc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N6O3S/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/h2-3,6-8,10-11,14-17,23,27-28,38-40H,4-5,9,12-13,18H2,1H3,(H,41,45)
InChIKeyMWCCPXYCKJHJIK-UHFFFAOYSA-N
MW650.73 g/mol
LogP5.55
Rot. Bonds11

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

N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 143205115) has the molecular formula C33H33F3N6O3S and a molecular weight of 650.73 g/mol. Its IUPAC name is N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID143205115
Molecular FormulaC33H33F3N6O3S
Molecular Weight650.73 g/mol
Exact Mass650.23
IUPAC NameN-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN1CCCC1CCNC1C(=O)C(=O)C1Nc1cc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N6O3S/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/h2-3,6-8,10-11,14-17,23,27-28,38-40H,4-5,9,12-13,18H2,1H3,(H,41,45)
InChIKeyMWCCPXYCKJHJIK-UHFFFAOYSA-N
XLogP5.55
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]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-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 143205115) is N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]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-dioxocyclobutyl]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-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CN1CCCC1CCNC1C(=O)C(=O)C1Nc1cc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is MWCCPXYCKJHJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3S/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/h2-3,6-8,10-11,14-17,23,27-28,38-40H,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-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-3,4-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 650.73 g/mol, XLogP of 5.55, 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-dioxocyclobutyl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 143205115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).