1,1,1,3,3,3-hexafluoropropan-2-yl 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

C24H18F7N5O3S — CID 162424737

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C24H18F7N5O3S/c25-15-9-33-19(35-18(15)34-13-1-2-14-11(7-13)3-5-32-20(14)37)17-8-12-10-36(6-4-16(12)40-17)22(38)39-21(23(26,27)28)24(29,30)31/h1-2,7-9,21H,3-6,10H2,(H,32,37)(H,33,34,35)
InChIKeyNENOEZHYVGKHBY-UHFFFAOYSA-N
MW589.49 g/mol
LogP5.36
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 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

1,1,1,3,3,3-hexafluoropropan-2-yl 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 162424737) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 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 Name1,1,1,3,3,3-hexafluoropropan-2-yl 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 CID162424737
Molecular FormulaC24H18F7N5O3S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C24H18F7N5O3S/c25-15-9-33-19(35-18(15)34-13-1-2-14-11(7-13)3-5-32-20(14)37)17-8-12-10-36(6-4-16(12)40-17)22(38)39-21(23(26,27)28)24(29,30)31/h1-2,7-9,21H,3-6,10H2,(H,32,37)(H,33,34,35)
InChIKeyNENOEZHYVGKHBY-UHFFFAOYSA-N
XLogP5.36
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 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 1,1,1,3,3,3-hexafluoropropan-2-yl 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 1,1,1,3,3,3-hexafluoropropan-2-yl 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 162424737) is 1,1,1,3,3,3-hexafluoropropan-2-yl 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 1,1,1,3,3,3-hexafluoropropan-2-yl 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 1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F)C5)ncc3F)ccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 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 NENOEZHYVGKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-15-9-33-19(35-18(15)34-13-1-2-14-11(7-13)3-5-32-20(14)37)17-8-12-10-36(6-4-16(12)40-17)22(38)39-21(23(26,27)28)24(29,30)31/h1-2,7-9,21H,3-6,10H2,(H,32,37)(H,33,34,35).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 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?
1,1,1,3,3,3-hexafluoropropan-2-yl 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 589.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 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 162424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).