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

C31H32F6N6O4 — CID 139550597

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
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C31H32F6N6O4/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)/t26-/m0/s1
InChIKeyZPWJEQUDOVINPS-SANMLTNESA-N
MW666.62 g/mol
LogP5.16
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

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 (PubChem CID 139550597) has the molecular formula C31H32F6N6O4 and a molecular weight of 666.62 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.

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
PubChem CID139550597
Molecular FormulaC31H32F6N6O4
Molecular Weight666.62 g/mol
Exact Mass666.24
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
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C31H32F6N6O4/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)/t26-/m0/s1
InChIKeyZPWJEQUDOVINPS-SANMLTNESA-N
XLogP5.16
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 55.16
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 with MolForge

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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?
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 (CID 139550597) 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.
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?
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 is COc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.
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?
The InChIKey is ZPWJEQUDOVINPS-SANMLTNESA-N. The full InChI is InChI=1S/C31H32F6N6O4/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)/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?
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 has a molecular weight of 666.62 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 139550597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).