3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide

C22H17F3N4O2S — CID 11510870

IUPAC3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(CNc3ccsc3C(=O)Nc3cncc(C(F)(F)F)c3)ccnc2c1
InChIInChI=1S/C22H17F3N4O2S/c1-31-16-2-3-17-13(4-6-27-19(17)9-16)10-28-18-5-7-32-20(18)21(30)29-15-8-14(11-26-12-15)22(23,24)25/h2-9,11-12,28H,10H2,1H3,(H,29,30)
InChIKeyHJZSRFUUSNVSQX-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.58
Rot. Bonds6

About 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide

3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 11510870) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide
PubChem CID11510870
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(CNc3ccsc3C(=O)Nc3cncc(C(F)(F)F)c3)ccnc2c1
InChIInChI=1S/C22H17F3N4O2S/c1-31-16-2-3-17-13(4-6-27-19(17)9-16)10-28-18-5-7-32-20(18)21(30)29-15-8-14(11-26-12-15)22(23,24)25/h2-9,11-12,28H,10H2,1H3,(H,29,30)
InChIKeyHJZSRFUUSNVSQX-UHFFFAOYSA-N
XLogP5.58
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide (CID 11510870) is 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide is COc1ccc2c(CNc3ccsc3C(=O)Nc3cncc(C(F)(F)F)c3)ccnc2c1.
What is the InChIKey of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide?
The InChIKey is HJZSRFUUSNVSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-31-16-2-3-17-13(4-6-27-19(17)9-16)10-28-18-5-7-32-20(18)21(30)29-15-8-14(11-26-12-15)22(23,24)25/h2-9,11-12,28H,10H2,1H3,(H,29,30).
What are the key properties of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide?
3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[5-(trifluoromethyl)-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 11510870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).