5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

C19H15ClF3N5OS — CID 168888672

IUPAC5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)cc2C1
InChIInChI=1S/C19H15ClF3N5OS/c1-28-6-9-2-13(20)14(3-10(9)7-28)26-18-25-5-12(19(21,22)23)16(27-18)15-4-11(8-30-15)17(24)29/h2-5,8H,6-7H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyJQOYDKCQUJPDIS-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.67
Rot. Bonds4

About 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 168888672) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
PubChem CID168888672
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Name5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)cc2C1
InChIInChI=1S/C19H15ClF3N5OS/c1-28-6-9-2-13(20)14(3-10(9)7-28)26-18-25-5-12(19(21,22)23)16(27-18)15-4-11(8-30-15)17(24)29/h2-5,8H,6-7H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyJQOYDKCQUJPDIS-UHFFFAOYSA-N
XLogP4.67
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-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 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (CID 168888672) is 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is CN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)cc2C1.
What is the InChIKey of 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The InChIKey is JQOYDKCQUJPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c1-28-6-9-2-13(20)14(3-10(9)7-28)26-18-25-5-12(19(21,22)23)16(27-18)15-4-11(8-30-15)17(24)29/h2-5,8H,6-7H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 453.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 168888672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).