3-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C29H30F3N7O4S — CID 66597788

IUPAC3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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/C27H29N7O2S.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/h3,6-7,9,12,14-15,17-19,21,25H,1-2,4-5,8,10,13,16H2,(H,29,30,31);(H,6,7)
InChIKeyGBRQREFQEGAQMN-UHFFFAOYSA-N
MW629.67 g/mol
LogP5.16
Rot. Bonds6

About 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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 66597788) has the molecular formula C29H30F3N7O4S and a molecular weight of 629.67 g/mol. Its IUPAC name is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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 CID66597788
Molecular FormulaC29H30F3N7O4S
Molecular Weight629.67 g/mol
Exact Mass629.20
IUPAC Name3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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/C27H29N7O2S.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/h3,6-7,9,12,14-15,17-19,21,25H,1-2,4-5,8,10,13,16H2,(H,29,30,31);(H,6,7)
InChIKeyGBRQREFQEGAQMN-UHFFFAOYSA-N
XLogP5.16
TPSA157.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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 66597788) is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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 GBRQREFQEGAQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S.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/h3,6-7,9,12,14-15,17-19,21,25H,1-2,4-5,8,10,13,16H2,(H,29,30,31);(H,6,7).
What are the key properties of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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-(3,4,4a,5,6,7,8,8a-octahydro-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 629.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-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 66597788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).