1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane

C31H38F3N5O3S — CID 157083394

IUPAC1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
SMILESC.CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C30H34F3N5O3S.CH4/c1-3-21-5-4-10-38(21)17-25-28(20-7-6-18(2)22(13-20)30(31,32)33)36-27(42-25)14-24(39)23-15-35-26(16-34-23)37-11-8-19(9-12-37)29(40)41;/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,40,41);1H4/t21-;/m1./s1
InChIKeyADUUDZFKDUGUEN-ZMBIFBSDSA-N
MW617.74 g/mol
LogP6.66
Rot. Bonds9

About 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane

1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane (PubChem CID 157083394) has the molecular formula C31H38F3N5O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane.

Molecular Properties

Compound Name1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
PubChem CID157083394
Molecular FormulaC31H38F3N5O3S
Molecular Weight617.74 g/mol
Exact Mass617.26
IUPAC Name1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
SMILESC.CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C30H34F3N5O3S.CH4/c1-3-21-5-4-10-38(21)17-25-28(20-7-6-18(2)22(13-20)30(31,32)33)36-27(42-25)14-24(39)23-15-35-26(16-34-23)37-11-8-19(9-12-37)29(40)41;/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,40,41);1H4/t21-;/m1./s1
InChIKeyADUUDZFKDUGUEN-ZMBIFBSDSA-N
XLogP6.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane?
The IUPAC name of 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane (CID 157083394) is 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane.
What is the SMILES notation for 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane?
The canonical SMILES for 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane is C.CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane?
The InChIKey is ADUUDZFKDUGUEN-ZMBIFBSDSA-N. The full InChI is InChI=1S/C30H34F3N5O3S.CH4/c1-3-21-5-4-10-38(21)17-25-28(20-7-6-18(2)22(13-20)30(31,32)33)36-27(42-25)14-24(39)23-15-35-26(16-34-23)37-11-8-19(9-12-37)29(40)41;/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,40,41);1H4/t21-;/m1./s1.
What are the key properties of 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane?
1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane has a molecular weight of 617.74 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane is sourced from PubChem (CID 157083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).