2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride

C31H35Cl3F6N6O4 — CID 153347753

IUPAC2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl
InChIInChI=1S/C31H32F6N6O4.3ClH/c1-47-25-7-4-19(14-23(25)30(32,33)34)22-6-5-21(13-20(22)17-43-8-2-3-26(43)31(35,36)37)40-29(46)24-15-39-27(16-38-24)42-11-9-41(10-12-42)18-28(44)45;;;/h4-7,13-16,26H,2-3,8-12,17-18H2,1H3,(H,40,46)(H,44,45);3*1H/t26-;;;/m0.../s1
InChIKeyRDHZTEGKNALMTK-DOTPTTDOSA-N
MW776.01 g/mol
LogP6.42
Rot. Bonds9

About 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride

2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride (PubChem CID 153347753) has the molecular formula C31H35Cl3F6N6O4 and a molecular weight of 776.01 g/mol. Its IUPAC name is 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride
PubChem CID153347753
Molecular FormulaC31H35Cl3F6N6O4
Molecular Weight776.01 g/mol
Exact Mass774.17
IUPAC Name2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl
InChIInChI=1S/C31H32F6N6O4.3ClH/c1-47-25-7-4-19(14-23(25)30(32,33)34)22-6-5-21(13-20(22)17-43-8-2-3-26(43)31(35,36)37)40-29(46)24-15-39-27(16-38-24)42-11-9-41(10-12-42)18-28(44)45;;;/h4-7,13-16,26H,2-3,8-12,17-18H2,1H3,(H,40,46)(H,44,45);3*1H/t26-;;;/m0.../s1
InChIKeyRDHZTEGKNALMTK-DOTPTTDOSA-N
XLogP6.42
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.01
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride with MolForge

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Related Compounds

1-[[4-[3-[3-[(5-Aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155288585
1-[[4-[3-[3-[(6-Aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379336
[6-(4-Methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]{4-[3-(trifluoromethyl)phenyl]piperazino}methanone
CID 44197706
2-[4-[5-[[4-[3-Fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 129016332
1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 139535077
2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-yl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
CID 139535078
2-[4-[4-[[5-[4-Methoxy-3-(trifluoromethyl)phenyl]-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
CID 139535079
2-[4-[4-[[4-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
CID 139535080
2-[4-[4-[[4-[(2-Ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
CID 139535081
1-[5-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 139550595
2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 139550597
1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-3-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 139550598

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride (CID 153347753) is 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride is COc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl.
What is the InChIKey of 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride?
The InChIKey is RDHZTEGKNALMTK-DOTPTTDOSA-N. The full InChI is InChI=1S/C31H32F6N6O4.3ClH/c1-47-25-7-4-19(14-23(25)30(32,33)34)22-6-5-21(13-20(22)17-43-8-2-3-26(43)31(35,36)37)40-29(46)24-15-39-27(16-38-24)42-11-9-41(10-12-42)18-28(44)45;;;/h4-7,13-16,26H,2-3,8-12,17-18H2,1H3,(H,40,46)(H,44,45);3*1H/t26-;;;/m0.../s1.
What are the key properties of 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride?
2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride has a molecular weight of 776.01 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 153347753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).