3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C29H24F3N7O4S — CID 66597336

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N7O2S.C2HF3O2/c28-11-8-25(34-17-22(15-32-34)26-24-9-12-29-27(24)31-18-30-26)20-6-3-7-23(14-20)37(35,36)33-13-10-19-4-1-2-5-21(19)16-33;3-2(4,5)1(6)7/h1-7,9,12,14-15,17-18,25H,8,10,13,16H2,(H,29,30,31);(H,6,7)
InChIKeyWKODBRHKWMBFPN-UHFFFAOYSA-N
MW623.62 g/mol
LogP4.70
Rot. Bonds6

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597336) has the molecular formula C29H24F3N7O4S and a molecular weight of 623.62 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID66597336
Molecular FormulaC29H24F3N7O4S
Molecular Weight623.62 g/mol
Exact Mass623.16
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N7O2S.C2HF3O2/c28-11-8-25(34-17-22(15-32-34)26-24-9-12-29-27(24)31-18-30-26)20-6-3-7-23(14-20)37(35,36)33-13-10-19-4-1-2-5-21(19)16-33;3-2(4,5)1(6)7/h1-7,9,12,14-15,17-18,25H,8,10,13,16H2,(H,29,30,31);(H,6,7)
InChIKeyWKODBRHKWMBFPN-UHFFFAOYSA-N
XLogP4.70
TPSA157.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 66597336) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCC(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WKODBRHKWMBFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2S.C2HF3O2/c28-11-8-25(34-17-22(15-32-34)26-24-9-12-29-27(24)31-18-30-26)20-6-3-7-23(14-20)37(35,36)33-13-10-19-4-1-2-5-21(19)16-33;3-2(4,5)1(6)7/h1-7,9,12,14-15,17-18,25H,8,10,13,16H2,(H,29,30,31);(H,6,7).
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 623.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).