5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide

C21H19ClF3N5O3S2 — CID 168888867

IUPAC5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(N)=O)s4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H19ClF3N5O3S2/c1-30-4-3-10-6-14(13(22)5-11(10)9-30)28-20-27-8-12(21(23,24)25)17(29-20)15-7-16(35(2,32)33)18(34-15)19(26)31/h5-8H,3-4,9H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyIEKWAPIRBSSYCI-UHFFFAOYSA-N
MW546.00 g/mol
LogP4.11
Rot. Bonds5

About 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide

5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide (PubChem CID 168888867) has the molecular formula C21H19ClF3N5O3S2 and a molecular weight of 546.00 g/mol. Its IUPAC name is 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
PubChem CID168888867
Molecular FormulaC21H19ClF3N5O3S2
Molecular Weight546.00 g/mol
Exact Mass545.06
IUPAC Name5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(N)=O)s4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H19ClF3N5O3S2/c1-30-4-3-10-6-14(13(22)5-11(10)9-30)28-20-27-8-12(21(23,24)25)17(29-20)15-7-16(35(2,32)33)18(34-15)19(26)31/h5-8H,3-4,9H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyIEKWAPIRBSSYCI-UHFFFAOYSA-N
XLogP4.11
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide (CID 168888867) is 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(N)=O)s4)n3)c(Cl)cc2C1.
What is the InChIKey of 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
The InChIKey is IEKWAPIRBSSYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S2/c1-30-4-3-10-6-14(13(22)5-11(10)9-30)28-20-27-8-12(21(23,24)25)17(29-20)15-7-16(35(2,32)33)18(34-15)19(26)31/h5-8H,3-4,9H2,1-2H3,(H2,26,31)(H,27,28,29).
What are the key properties of 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide has a molecular weight of 546.00 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 168888867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).