N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C25H23F3N8O2S — CID 67127973

IUPACN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O2S/c26-25(27,28)18-2-1-3-20(13-18)39(37,38)35-19-14-21(33-22(15-19)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35)
InChIKeyDPWDXYVMRGNDTC-UHFFFAOYSA-N
MW556.57 g/mol
LogP3.91
Rot. Bonds7

About N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67127973) has the molecular formula C25H23F3N8O2S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67127973
Molecular FormulaC25H23F3N8O2S
Molecular Weight556.57 g/mol
Exact Mass556.16
IUPAC NameN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O2S/c26-25(27,28)18-2-1-3-20(13-18)39(37,38)35-19-14-21(33-22(15-19)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35)
InChIKeyDPWDXYVMRGNDTC-UHFFFAOYSA-N
XLogP3.91
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 67127973) is N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DPWDXYVMRGNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O2S/c26-25(27,28)18-2-1-3-20(13-18)39(37,38)35-19-14-21(33-22(15-19)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35).
What are the key properties of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 556.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67127973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).