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

C22H20F3N5OS — CID 168888674

IUPAC5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCN1Cc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)c(C3CC3)cc2C1
InChIInChI=1S/C22H20F3N5OS/c1-30-8-12-4-15(11-2-3-11)17(5-13(12)9-30)28-21-27-7-16(22(23,24)25)19(29-21)18-6-14(10-32-18)20(26)31/h4-7,10-11H,2-3,8-9H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyRWZLUAYTTDRJCB-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.89
Rot. Bonds5

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

5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 168888674) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
PubChem CID168888674
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCN1Cc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)c(C3CC3)cc2C1
InChIInChI=1S/C22H20F3N5OS/c1-30-8-12-4-15(11-2-3-11)17(5-13(12)9-30)28-21-27-7-16(22(23,24)25)19(29-21)18-6-14(10-32-18)20(26)31/h4-7,10-11H,2-3,8-9H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyRWZLUAYTTDRJCB-UHFFFAOYSA-N
XLogP4.89
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(6-cyclopropyl-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-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (CID 168888674) is 5-[2-[(6-cyclopropyl-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-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is CN1Cc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)c(C3CC3)cc2C1.
What is the InChIKey of 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
The InChIKey is RWZLUAYTTDRJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-30-8-12-4-15(11-2-3-11)17(5-13(12)9-30)28-21-27-7-16(22(23,24)25)19(29-21)18-6-14(10-32-18)20(26)31/h4-7,10-11H,2-3,8-9H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?
5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-cyclopropyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 168888674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).