2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine

C41H44F3N5O6S2 — CID 91442253

IUPAC2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine
SMILESCC(Oc1cnc(-c2ccc(S(C)(=O)=O)cc2)cn1)c1c(OCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnc(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(C)C
InChIInChI=1S/C41H44F3N5O6S2/c1-26(55-36-24-45-33(22-47-36)28-7-12-31(13-8-28)56(5,50)51)37-34(23-48-39(38(37)40(2,3)4)29-9-14-32(15-10-29)57(6,52)53)54-25-27-17-19-49(20-18-27)35-16-11-30(21-46-35)41(42,43)44/h7-16,21-24,26-27H,17-20,25H2,1-6H3
InChIKeyZOTZTXPFJPADEH-UHFFFAOYSA-N
MW823.96 g/mol
LogP8.16
Rot. Bonds11

About 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine

2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine (PubChem CID 91442253) has the molecular formula C41H44F3N5O6S2 and a molecular weight of 823.96 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine.

Molecular Properties

Compound Name2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine
PubChem CID91442253
Molecular FormulaC41H44F3N5O6S2
Molecular Weight823.96 g/mol
Exact Mass823.27
IUPAC Name2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine
SMILESCC(Oc1cnc(-c2ccc(S(C)(=O)=O)cc2)cn1)c1c(OCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnc(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(C)C
InChIInChI=1S/C41H44F3N5O6S2/c1-26(55-36-24-45-33(22-47-36)28-7-12-31(13-8-28)56(5,50)51)37-34(23-48-39(38(37)40(2,3)4)29-9-14-32(15-10-29)57(6,52)53)54-25-27-17-19-49(20-18-27)35-16-11-30(21-46-35)41(42,43)44/h7-16,21-24,26-27H,17-20,25H2,1-6H3
InChIKeyZOTZTXPFJPADEH-UHFFFAOYSA-N
XLogP8.16
TPSA141.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.96
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+/-)-5-Fluoro-2-{4-[1-({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)ethyl]-1-piperidinyl}pyrimidine
CID 59177748
2-[4-(Methylsulfonyl)phenyl]-5-[({1-[5-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}methyl)oxy]pyridine
CID 59177760
5-fluoro-2-{4-[(1S)-1-({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)ethyl]-1-piperidinyl}pyrimidine
CID 59177792
5-Fluoro-2-{4-[(1r)-1-({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)ethyl]-1-piperidinyl}pyrimidine
CID 59177802
5-Fluoro-2-{4-[({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinyl}pyrimidine
CID 59177818
3-[1-(5-Fluoro-2-methoxyphenyl)ethoxy]-5-(2-methoxy-5-methylsulfonyl-3-pyridinyl)pyrazin-2-amine
CID 89713204
13-(4-Methylsulfonylphenyl)-6-[5-(trifluoromethyl)pyrazin-2-yl]-2-oxa-6,14-diazabicyclo[9.4.0]pentadeca-1(15),11,13-triene
CID 144394636
5-Ethyl-2-{4-[({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinyl}pyrimidine
CID 24994649
2-[4-[[6-(4-Methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine
CID 59718567
2-[1-(5-Ethyl-pyrazin-2-yl)-piperidin-4-yl]-5-(4-methanesulfonyl-phenyl)-2,3-dihydro-furo[2,3-c]pyridine
CID 71208702
2-[1-(5-Methylpyrazin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridine
CID 71209593
N-[5-[3-[3-[2-amino-4-[2-(2-morpholin-4-yl-4-pyridinyl)-4-pyridin-2-yl-3-pyridinyl]-3-pyridinyl]-5-methoxy-2-pyridinyl]-5-methylsulfonyl-2-pyridinyl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
CID 123733253

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine?
The IUPAC name of 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine (CID 91442253) is 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine.
What is the SMILES notation for 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine?
The canonical SMILES for 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine is CC(Oc1cnc(-c2ccc(S(C)(=O)=O)cc2)cn1)c1c(OCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnc(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(C)C.
What is the InChIKey of 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine?
The InChIKey is ZOTZTXPFJPADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N5O6S2/c1-26(55-36-24-45-33(22-47-36)28-7-12-31(13-8-28)56(5,50)51)37-34(23-48-39(38(37)40(2,3)4)29-9-14-32(15-10-29)57(6,52)53)54-25-27-17-19-49(20-18-27)35-16-11-30(21-46-35)41(42,43)44/h7-16,21-24,26-27H,17-20,25H2,1-6H3.
What are the key properties of 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine?
2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine has a molecular weight of 823.96 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-tert-butyl-2-(4-methylsulfonylphenyl)-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]ethoxy]-5-(4-methylsulfonylphenyl)pyrazine is sourced from PubChem (CID 91442253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).