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

C27H28ClF3N6O3S — CID 118630349

IUPAC1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF3N6O3S/c1-15-3-2-6-37(15)14-21-23(17-9-18(27(29,30)31)11-19(28)10-17)34-26(41-21)35-24(38)20-12-33-22(13-32-20)36-7-4-16(5-8-36)25(39)40/h9-13,15-16H,2-8,14H2,1H3,(H,39,40)(H,34,35,38)/t15-/m1/s1
InChIKeyJSFZUCJOPDAPPA-OAHLLOKOSA-N
MW609.07 g/mol
LogP5.81
Rot. Bonds7

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

1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630349) has the molecular formula C27H28ClF3N6O3S and a molecular weight of 609.07 g/mol. Its IUPAC name is 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630349
Molecular FormulaC27H28ClF3N6O3S
Molecular Weight609.07 g/mol
Exact Mass608.16
IUPAC Name1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF3N6O3S/c1-15-3-2-6-37(15)14-21-23(17-9-18(27(29,30)31)11-19(28)10-17)34-26(41-21)35-24(38)20-12-33-22(13-32-20)36-7-4-16(5-8-36)25(39)40/h9-13,15-16H,2-8,14H2,1H3,(H,39,40)(H,34,35,38)/t15-/m1/s1
InChIKeyJSFZUCJOPDAPPA-OAHLLOKOSA-N
XLogP5.81
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.07
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630349) is 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JSFZUCJOPDAPPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S/c1-15-3-2-6-37(15)14-21-23(17-9-18(27(29,30)31)11-19(28)10-17)34-26(41-21)35-24(38)20-12-33-22(13-32-20)36-7-4-16(5-8-36)25(39)40/h9-13,15-16H,2-8,14H2,1H3,(H,39,40)(H,34,35,38)/t15-/m1/s1.
What are the key properties of 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 609.07 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).