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

C29H33F3N6O5S — CID 118630464

IUPAC1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)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-c1cc(OC)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H33F3N6O5S/c1-3-19-5-4-8-38(19)16-23-25(18-11-20(42-2)13-21(12-18)43-29(30,31)32)35-28(44-23)36-26(39)22-14-34-24(15-33-22)37-9-6-17(7-10-37)27(40)41/h11-15,17,19H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m1/s1
InChIKeyCMJBCINMKQJHGB-LJQANCHMSA-N
MW634.68 g/mol
LogP5.43
Rot. Bonds10

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

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630464) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)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-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630464
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)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-c1cc(OC)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H33F3N6O5S/c1-3-19-5-4-8-38(19)16-23-25(18-11-20(42-2)13-21(12-18)43-29(30,31)32)35-28(44-23)36-26(39)22-14-34-24(15-33-22)37-9-6-17(7-10-37)27(40)41/h11-15,17,19H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m1/s1
InChIKeyCMJBCINMKQJHGB-LJQANCHMSA-N
XLogP5.43
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 55.43
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-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)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-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630464) is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)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-[3-methoxy-5-(trifluoromethoxy)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-[3-methoxy-5-(trifluoromethoxy)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-c1cc(OC)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CMJBCINMKQJHGB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-3-19-5-4-8-38(19)16-23-25(18-11-20(42-2)13-21(12-18)43-29(30,31)32)35-28(44-23)36-26(39)22-14-34-24(15-33-22)37-9-6-17(7-10-37)27(40)41/h11-15,17,19H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 634.68 g/mol, XLogP of 5.43, 10 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-ethylpyrrolidin-1-yl]methyl]-4-[3-methoxy-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).