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

C20H17ClF3N5O3S2 — CID 168888617

IUPAC5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1C(N)=O
InChIInChI=1S/C20H17ClF3N5O3S2/c1-34(31,32)15-6-14(33-17(15)18(25)30)16-11(20(22,23)24)8-27-19(29-16)28-13-5-9-2-3-26-7-10(9)4-12(13)21/h4-6,8,26H,2-3,7H2,1H3,(H2,25,30)(H,27,28,29)
InChIKeyYKIGRJPGMCAXDA-UHFFFAOYSA-N
MW531.97 g/mol
LogP3.77
Rot. Bonds5

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

5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide (PubChem CID 168888617) has the molecular formula C20H17ClF3N5O3S2 and a molecular weight of 531.97 g/mol. Its IUPAC name is 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
PubChem CID168888617
Molecular FormulaC20H17ClF3N5O3S2
Molecular Weight531.97 g/mol
Exact Mass531.04
IUPAC Name5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1C(N)=O
InChIInChI=1S/C20H17ClF3N5O3S2/c1-34(31,32)15-6-14(33-17(15)18(25)30)16-11(20(22,23)24)8-27-19(29-16)28-13-5-9-2-3-26-7-10(9)4-12(13)21/h4-6,8,26H,2-3,7H2,1H3,(H2,25,30)(H,27,28,29)
InChIKeyYKIGRJPGMCAXDA-UHFFFAOYSA-N
XLogP3.77
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-3-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide (CID 168888617) is 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide is CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1C(N)=O.
What is the InChIKey of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
The InChIKey is YKIGRJPGMCAXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3S2/c1-34(31,32)15-6-14(33-17(15)18(25)30)16-11(20(22,23)24)8-27-19(29-16)28-13-5-9-2-3-26-7-10(9)4-12(13)21/h4-6,8,26H,2-3,7H2,1H3,(H2,25,30)(H,27,28,29).
What are the key properties of 5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide?
5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophene-2-carboxamide has a molecular weight of 531.97 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 168888617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).