2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C23H19F4N5O3S — CID 162424710

IUPAC2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESO=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)OCC(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C23H19F4N5O3S/c24-16-9-29-20(31-19(16)30-14-1-2-15-12(7-14)3-5-28-21(15)33)18-8-13-10-32(6-4-17(13)36-18)22(34)35-11-23(25,26)27/h1-2,7-9H,3-6,10-11H2,(H,28,33)(H,29,30,31)
InChIKeyBFTXUQPPHHFWDT-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.43
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 162424710) has the molecular formula C23H19F4N5O3S and a molecular weight of 521.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID162424710
Molecular FormulaC23H19F4N5O3S
Molecular Weight521.50 g/mol
Exact Mass521.11
IUPAC Name2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESO=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)OCC(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C23H19F4N5O3S/c24-16-9-29-20(31-19(16)30-14-1-2-15-12(7-14)3-5-28-21(15)33)18-8-13-10-32(6-4-17(13)36-18)22(34)35-11-23(25,26)27/h1-2,7-9H,3-6,10-11H2,(H,28,33)(H,29,30,31)
InChIKeyBFTXUQPPHHFWDT-UHFFFAOYSA-N
XLogP4.43
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 162424710) is 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is O=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)OCC(F)(F)F)C5)ncc3F)ccc21.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is BFTXUQPPHHFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O3S/c24-16-9-29-20(31-19(16)30-14-1-2-15-12(7-14)3-5-28-21(15)33)18-8-13-10-32(6-4-17(13)36-18)22(34)35-11-23(25,26)27/h1-2,7-9H,3-6,10-11H2,(H,28,33)(H,29,30,31).
What are the key properties of 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 521.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 162424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).