6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine

C20H15F3N4OS — CID 129099004

IUPAC6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(CNc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12
InChIInChI=1S/C20H15F3N4OS/c21-20(22,23)28-14-3-1-13(2-4-14)26-11-17-18(24)15-5-6-16(27-19(15)29-17)12-7-9-25-10-8-12/h1-10,26H,11,24H2
InChIKeyJHNRDDYJZSQXNC-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.45
Rot. Bonds5

About 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine

6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine (PubChem CID 129099004) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine
PubChem CID129099004
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(CNc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12
InChIInChI=1S/C20H15F3N4OS/c21-20(22,23)28-14-3-1-13(2-4-14)26-11-17-18(24)15-5-6-16(27-19(15)29-17)12-7-9-25-10-8-12/h1-10,26H,11,24H2
InChIKeyJHNRDDYJZSQXNC-UHFFFAOYSA-N
XLogP5.45
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine (CID 129099004) is 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine is Nc1c(CNc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12.
What is the InChIKey of 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is JHNRDDYJZSQXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c21-20(22,23)28-14-3-1-13(2-4-14)26-11-17-18(24)15-5-6-16(27-19(15)29-17)12-7-9-25-10-8-12/h1-10,26H,11,24H2.
What are the key properties of 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine?
6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 416.43 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-2-[[4-(trifluoromethoxy)anilino]methyl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).