2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

C23H16ClF6N5O2S — CID 168889884

IUPAC2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESO=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CN(C(=O)C(F)(F)F)CC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C23H16ClF6N5O2S/c24-14-5-11-9-35(20(37)23(28,29)30)4-2-10(11)6-15(14)33-21-32-8-13(22(25,26)27)18(34-21)17-7-12-16(38-17)1-3-31-19(12)36/h5-8H,1-4,9H2,(H,31,36)(H,32,33,34)
InChIKeyYDSVQCXRBJCWLL-UHFFFAOYSA-N
MW575.92 g/mol
LogP5.35
Rot. Bonds3

About 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (PubChem CID 168889884) has the molecular formula C23H16ClF6N5O2S and a molecular weight of 575.92 g/mol. Its IUPAC name is 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
PubChem CID168889884
Molecular FormulaC23H16ClF6N5O2S
Molecular Weight575.92 g/mol
Exact Mass575.06
IUPAC Name2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESO=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CN(C(=O)C(F)(F)F)CC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C23H16ClF6N5O2S/c24-14-5-11-9-35(20(37)23(28,29)30)4-2-10(11)6-15(14)33-21-32-8-13(22(25,26)27)18(34-21)17-7-12-16(38-17)1-3-31-19(12)36/h5-8H,1-4,9H2,(H,31,36)(H,32,33,34)
InChIKeyYDSVQCXRBJCWLL-UHFFFAOYSA-N
XLogP5.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (CID 168889884) is 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is O=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CN(C(=O)C(F)(F)F)CC5)ncc3C(F)(F)F)cc21.
What is the InChIKey of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The InChIKey is YDSVQCXRBJCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N5O2S/c24-14-5-11-9-35(20(37)23(28,29)30)4-2-10(11)6-15(14)33-21-32-8-13(22(25,26)27)18(34-21)17-7-12-16(38-17)1-3-31-19(12)36/h5-8H,1-4,9H2,(H,31,36)(H,32,33,34).
What are the key properties of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one has a molecular weight of 575.92 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168889884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).