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

C27H22F3N7O4S — CID 66597908

IUPACN-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N7O2S.C2HF3O2/c26-11-9-23(32-16-20(15-30-32)24-22-10-12-27-25(22)29-17-28-24)19-7-4-8-21(13-19)35(33,34)31-14-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,10,12-13,15-17,23,31H,9,14H2,(H,27,28,29);(H,6,7)
InChIKeyYWGMNAMMLCWLEP-UHFFFAOYSA-N
MW597.58 g/mol
LogP4.44
Rot. Bonds8

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

N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66597908) has the molecular formula C27H22F3N7O4S and a molecular weight of 597.58 g/mol. Its IUPAC name is N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID66597908
Molecular FormulaC27H22F3N7O4S
Molecular Weight597.58 g/mol
Exact Mass597.14
IUPAC NameN-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N7O2S.C2HF3O2/c26-11-9-23(32-16-20(15-30-32)24-22-10-12-27-25(22)29-17-28-24)19-7-4-8-21(13-19)35(33,34)31-14-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,10,12-13,15-17,23,31H,9,14H2,(H,27,28,29);(H,6,7)
InChIKeyYWGMNAMMLCWLEP-UHFFFAOYSA-N
XLogP4.44
TPSA166.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66597908) is N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is N#CCC(c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YWGMNAMMLCWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S.C2HF3O2/c26-11-9-23(32-16-20(15-30-32)24-22-10-12-27-25(22)29-17-28-24)19-7-4-8-21(13-19)35(33,34)31-14-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,10,12-13,15-17,23,31H,9,14H2,(H,27,28,29);(H,6,7).
What are the key properties of N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).