3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H24F3N7O4S — CID 66597827

IUPAC3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)NCCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N7O2S.C2HF3O2/c27-12-9-24(33-17-21(16-31-33)25-23-11-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)36(34,35)32-14-10-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,11,13,15-18,24,32H,9-10,14H2,(H,28,29,30);(H,6,7)
InChIKeyBTGCNMVEHGRQQZ-UHFFFAOYSA-N
MW611.61 g/mol
LogP4.48
Rot. Bonds9

About 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66597827) has the molecular formula C28H24F3N7O4S and a molecular weight of 611.61 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID66597827
Molecular FormulaC28H24F3N7O4S
Molecular Weight611.61 g/mol
Exact Mass611.16
IUPAC Name3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)NCCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N7O2S.C2HF3O2/c27-12-9-24(33-17-21(16-31-33)25-23-11-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)36(34,35)32-14-10-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,11,13,15-18,24,32H,9-10,14H2,(H,28,29,30);(H,6,7)
InChIKeyBTGCNMVEHGRQQZ-UHFFFAOYSA-N
XLogP4.48
TPSA166.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66597827) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is N#CCC(c1cccc(S(=O)(=O)NCCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BTGCNMVEHGRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2S.C2HF3O2/c27-12-9-24(33-17-21(16-31-33)25-23-11-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)36(34,35)32-14-10-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,11,13,15-18,24,32H,9-10,14H2,(H,28,29,30);(H,6,7).
What are the key properties of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).