5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile

C19H13ClF3N5S — CID 168888995

IUPAC5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5S/c20-14-4-12-7-25-2-1-11(12)5-15(14)27-18-26-8-13(19(21,22)23)17(28-18)16-3-10(6-24)9-29-16/h3-5,8-9,25H,1-2,7H2,(H,26,27,28)
InChIKeyLHDAPKOHRFOKRI-UHFFFAOYSA-N
MW435.86 g/mol
LogP5.14
Rot. Bonds3

About 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile

5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 168888995) has the molecular formula C19H13ClF3N5S and a molecular weight of 435.86 g/mol. Its IUPAC name is 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID168888995
Molecular FormulaC19H13ClF3N5S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5S/c20-14-4-12-7-25-2-1-11(12)5-15(14)27-18-26-8-13(19(21,22)23)17(28-18)16-3-10(6-24)9-29-16/h3-5,8-9,25H,1-2,7H2,(H,26,27,28)
InChIKeyLHDAPKOHRFOKRI-UHFFFAOYSA-N
XLogP5.14
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile 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 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile (CID 168888995) is 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile is N#Cc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is LHDAPKOHRFOKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5S/c20-14-4-12-7-25-2-1-11(12)5-15(14)27-18-26-8-13(19(21,22)23)17(28-18)16-3-10(6-24)9-29-16/h3-5,8-9,25H,1-2,7H2,(H,26,27,28).
What are the key properties of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile?
5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 435.86 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 168888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).