2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C23H19F3N4O4S — CID 117078218

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(-c2ncnc3[nH]ccc23)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N4O2S.C2HF3O2/c26-28(27,25-12-10-15-3-1-2-4-17(15)13-25)18-7-5-16(6-8-18)20-19-9-11-22-21(19)24-14-23-20;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13H2,(H,22,23,24);(H,6,7)
InChIKeyHKUVXCVLDQLMQL-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.01
Rot. Bonds3

About 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 117078218) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID117078218
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(-c2ncnc3[nH]ccc23)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N4O2S.C2HF3O2/c26-28(27,25-12-10-15-3-1-2-4-17(15)13-25)18-7-5-16(6-8-18)20-19-9-11-22-21(19)24-14-23-20;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13H2,(H,22,23,24);(H,6,7)
InChIKeyHKUVXCVLDQLMQL-UHFFFAOYSA-N
XLogP4.01
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 117078218) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(-c2ncnc3[nH]ccc23)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is HKUVXCVLDQLMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S.C2HF3O2/c26-28(27,25-12-10-15-3-1-2-4-17(15)13-25)18-7-5-16(6-8-18)20-19-9-11-22-21(19)24-14-23-20;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13H2,(H,22,23,24);(H,6,7).
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 504.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).