3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H22F3N7O4S — CID 91800602

IUPAC3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N7O2S.C2HF3O2/c24-15-17-3-1-5-20(13-17)27-23-26-10-7-22(28-23)30-11-8-19(9-12-30)29-33(31,32)21-6-2-4-18(14-21)16-25;3-2(4,5)1(6)7/h1-7,10,13-14,19,29H,8-9,11-12H2,(H,26,27,28);(H,6,7)
InChIKeyYEXSJCJYQRLZDZ-UHFFFAOYSA-N
MW573.56 g/mol
LogP3.54
Rot. Bonds6

About 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 91800602) has the molecular formula C25H22F3N7O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID91800602
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.56 g/mol
Exact Mass573.14
IUPAC Name3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N7O2S.C2HF3O2/c24-15-17-3-1-5-20(13-17)27-23-26-10-7-22(28-23)30-11-8-19(9-12-30)29-33(31,32)21-6-2-4-18(14-21)16-25;3-2(4,5)1(6)7/h1-7,10,13-14,19,29H,8-9,11-12H2,(H,26,27,28);(H,6,7)
InChIKeyYEXSJCJYQRLZDZ-UHFFFAOYSA-N
XLogP3.54
TPSA172.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 91800602) is 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEXSJCJYQRLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S.C2HF3O2/c24-15-17-3-1-5-20(13-17)27-23-26-10-7-22(28-23)30-11-8-19(9-12-30)29-33(31,32)21-6-2-4-18(14-21)16-25;3-2(4,5)1(6)7/h1-7,10,13-14,19,29H,8-9,11-12H2,(H,26,27,28);(H,6,7).
What are the key properties of 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).