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

C27H27F5N6O4S — CID 90383046

IUPAC1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C27H27F5N6O4S/c1-42-19-3-2-16(10-17(19)27(30,31)32)22-20(13-37-9-6-26(28,29)14-37)43-25(35-22)36-23(39)18-11-34-21(12-33-18)38-7-4-15(5-8-38)24(40)41/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,40,41)(H,35,36,39)
InChIKeyXMSBLKLFINIUHU-UHFFFAOYSA-N
MW626.61 g/mol
LogP5.02
Rot. Bonds8

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

1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 90383046) has the molecular formula C27H27F5N6O4S and a molecular weight of 626.61 g/mol. Its IUPAC name is 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID90383046
Molecular FormulaC27H27F5N6O4S
Molecular Weight626.61 g/mol
Exact Mass626.17
IUPAC Name1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C27H27F5N6O4S/c1-42-19-3-2-16(10-17(19)27(30,31)32)22-20(13-37-9-6-26(28,29)14-37)43-25(35-22)36-23(39)18-11-34-21(12-33-18)38-7-4-15(5-8-38)24(40)41/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,40,41)(H,35,36,39)
InChIKeyXMSBLKLFINIUHU-UHFFFAOYSA-N
XLogP5.02
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 90383046) is 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC(F)(F)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is XMSBLKLFINIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N6O4S/c1-42-19-3-2-16(10-17(19)27(30,31)32)22-20(13-37-9-6-26(28,29)14-37)43-25(35-22)36-23(39)18-11-34-21(12-33-18)38-7-4-15(5-8-38)24(40)41/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,40,41)(H,35,36,39).
What are the key properties of 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 626.61 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90383046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).