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

C32H37Cl3F6N6O4 — CID 153347771

IUPAC3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl
InChIInChI=1S/C32H34F6N6O4.3ClH/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46;;;/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46);3*1H/t27-;;;/m0.../s1
InChIKeyDQAADVBAXFHMKI-NWFGNCPBSA-N
MW790.03 g/mol
LogP6.81
Rot. Bonds10

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

3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride (PubChem CID 153347771) has the molecular formula C32H37Cl3F6N6O4 and a molecular weight of 790.03 g/mol. Its IUPAC name is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride.

Molecular Properties

Compound Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride
PubChem CID153347771
Molecular FormulaC32H37Cl3F6N6O4
Molecular Weight790.03 g/mol
Exact Mass788.18
IUPAC Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl
InChIInChI=1S/C32H34F6N6O4.3ClH/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46;;;/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46);3*1H/t27-;;;/m0.../s1
InChIKeyDQAADVBAXFHMKI-NWFGNCPBSA-N
XLogP6.81
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic 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
3-[4-[5-[[4-[4-Methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016671
3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016733
3-[4-[5-[[5-[(2-Ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 138638519
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
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 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride?
The IUPAC name of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride (CID 153347771) is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride.
What is the SMILES notation for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride?
The canonical SMILES for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride is COc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.Cl.Cl.Cl.
What is the InChIKey of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride?
The InChIKey is DQAADVBAXFHMKI-NWFGNCPBSA-N. The full InChI is InChI=1S/C32H34F6N6O4.3ClH/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46;;;/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46);3*1H/t27-;;;/m0.../s1.
What are the key properties of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride?
3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride has a molecular weight of 790.03 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;trihydrochloride is sourced from PubChem (CID 153347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).