1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C31H36F3N7O4S — CID 118641296

IUPAC1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N7O4S/c1-19-3-2-8-41(19)18-25-27(21-4-5-24(22(15-21)31(32,33)34)39-11-13-45-14-12-39)37-30(46-25)38-28(42)23-16-36-26(17-35-23)40-9-6-20(7-10-40)29(43)44/h4-5,15-17,19-20H,2-3,6-14,18H2,1H3,(H,43,44)(H,37,38,42)/t19-/m1/s1
InChIKeyUZTUSKINQDJGOS-LJQANCHMSA-N
MW659.74 g/mol
LogP4.99
Rot. Bonds8

About 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641296) has the molecular formula C31H36F3N7O4S and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118641296
Molecular FormulaC31H36F3N7O4S
Molecular Weight659.74 g/mol
Exact Mass659.25
IUPAC Name1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N7O4S/c1-19-3-2-8-41(19)18-25-27(21-4-5-24(22(15-21)31(32,33)34)39-11-13-45-14-12-39)37-30(46-25)38-28(42)23-16-36-26(17-35-23)40-9-6-20(7-10-40)29(43)44/h4-5,15-17,19-20H,2-3,6-14,18H2,1H3,(H,43,44)(H,37,38,42)/t19-/m1/s1
InChIKeyUZTUSKINQDJGOS-LJQANCHMSA-N
XLogP4.99
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641296) is 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UZTUSKINQDJGOS-LJQANCHMSA-N. The full InChI is InChI=1S/C31H36F3N7O4S/c1-19-3-2-8-41(19)18-25-27(21-4-5-24(22(15-21)31(32,33)34)39-11-13-45-14-12-39)37-30(46-25)38-28(42)23-16-36-26(17-35-23)40-9-6-20(7-10-40)29(43)44/h4-5,15-17,19-20H,2-3,6-14,18H2,1H3,(H,43,44)(H,37,38,42)/t19-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 659.74 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).