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

C32H38F3N7O3S — CID 118630553

IUPAC1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N7O3S/c1-2-22-6-5-13-42(22)19-26-28(21-7-8-25(40-11-3-4-12-40)23(16-21)32(33,34)35)38-31(46-26)39-29(43)24-17-37-27(18-36-24)41-14-9-20(10-15-41)30(44)45/h7-8,16-18,20,22H,2-6,9-15,19H2,1H3,(H,44,45)(H,38,39,43)/t22-/m1/s1
InChIKeyAZMVZCCVLVADQP-JOCHJYFZSA-N
MW657.76 g/mol
LogP6.15
Rot. Bonds9

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

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630553) has the molecular formula C32H38F3N7O3S and a molecular weight of 657.76 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-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-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630553
Molecular FormulaC32H38F3N7O3S
Molecular Weight657.76 g/mol
Exact Mass657.27
IUPAC Name1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N7O3S/c1-2-22-6-5-13-42(22)19-26-28(21-7-8-25(40-11-3-4-12-40)23(16-21)32(33,34)35)38-31(46-26)39-29(43)24-17-37-27(18-36-24)41-14-9-20(10-15-41)30(44)45/h7-8,16-18,20,22H,2-6,9-15,19H2,1H3,(H,44,45)(H,38,39,43)/t22-/m1/s1
InChIKeyAZMVZCCVLVADQP-JOCHJYFZSA-N
XLogP6.15
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-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-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630553) is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-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-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-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-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is AZMVZCCVLVADQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H38F3N7O3S/c1-2-22-6-5-13-42(22)19-26-28(21-7-8-25(40-11-3-4-12-40)23(16-21)32(33,34)35)38-31(46-26)39-29(43)24-17-37-27(18-36-24)41-14-9-20(10-15-41)30(44)45/h7-8,16-18,20,22H,2-6,9-15,19H2,1H3,(H,44,45)(H,38,39,43)/t22-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 657.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).