6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

C19H16F4N4O2S2 — CID 168888592

IUPAC6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CCNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27)
InChIKeyJENSQEGGGPATPZ-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.16
Rot. Bonds4

About 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 168888592) has the molecular formula C19H16F4N4O2S2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound Name6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID168888592
Molecular FormulaC19H16F4N4O2S2
Molecular Weight472.49 g/mol
Exact Mass472.07
IUPAC Name6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CCNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27)
InChIKeyJENSQEGGGPATPZ-UHFFFAOYSA-N
XLogP4.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 168888592) is 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CCNC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is JENSQEGGGPATPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27).
What are the key properties of 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 472.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 168888592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).