N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C32H23F3N6O3S — CID 11614287

IUPACN-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2c(NCc3cccnc3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C32H23F3N6O3S/c33-32(34,35)20-12-21(40-27-26(28(42)29(27)43)39-16-18-4-3-9-36-15-18)14-22(13-20)41-31(44)30-25(8-11-45-30)38-17-19-7-10-37-24-6-2-1-5-23(19)24/h1-15,38-40H,16-17H2,(H,41,44)
InChIKeyQJKNYFLXCLULJW-UHFFFAOYSA-N
MW628.64 g/mol
LogP6.53
Rot. Bonds10

About N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11614287) has the molecular formula C32H23F3N6O3S and a molecular weight of 628.64 g/mol. Its IUPAC name is N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID11614287
Molecular FormulaC32H23F3N6O3S
Molecular Weight628.64 g/mol
Exact Mass628.15
IUPAC NameN-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2c(NCc3cccnc3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C32H23F3N6O3S/c33-32(34,35)20-12-21(40-27-26(28(42)29(27)43)39-16-18-4-3-9-36-15-18)14-22(13-20)41-31(44)30-25(8-11-45-30)38-17-19-7-10-37-24-6-2-1-5-23(19)24/h1-15,38-40H,16-17H2,(H,41,44)
InChIKeyQJKNYFLXCLULJW-UHFFFAOYSA-N
XLogP6.53
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11614287) is N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is O=C(Nc1cc(Nc2c(NCc3cccnc3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12.
What is the InChIKey of N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is QJKNYFLXCLULJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N6O3S/c33-32(34,35)20-12-21(40-27-26(28(42)29(27)43)39-16-18-4-3-9-36-15-18)14-22(13-20)41-31(44)30-25(8-11-45-30)38-17-19-7-10-37-24-6-2-1-5-23(19)24/h1-15,38-40H,16-17H2,(H,41,44).
What are the key properties of N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 628.64 g/mol, XLogP of 6.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11614287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).