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

C27H27F5N6O3S — CID 118630508

IUPAC4-fluoro-1-[5-[[4-[4-fluoro-3-(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(F)(C(=O)O)CC3)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F5N6O3S/c1-15-3-2-8-38(15)14-20-22(16-4-5-18(28)17(11-16)27(30,31)32)35-25(42-20)36-23(39)19-12-34-21(13-33-19)37-9-6-26(29,7-10-37)24(40)41/h4-5,11-13,15H,2-3,6-10,14H2,1H3,(H,40,41)(H,35,36,39)/t15-/m1/s1
InChIKeyBSUKBPNXDAOHQQ-OAHLLOKOSA-N
MW610.61 g/mol
LogP5.39
Rot. Bonds7

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

4-fluoro-1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630508) has the molecular formula C27H27F5N6O3S and a molecular weight of 610.61 g/mol. Its IUPAC name is 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 Name4-fluoro-1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630508
Molecular FormulaC27H27F5N6O3S
Molecular Weight610.61 g/mol
Exact Mass610.18
IUPAC Name4-fluoro-1-[5-[[4-[4-fluoro-3-(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(F)(C(=O)O)CC3)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F5N6O3S/c1-15-3-2-8-38(15)14-20-22(16-4-5-18(28)17(11-16)27(30,31)32)35-25(42-20)36-23(39)19-12-34-21(13-33-19)37-9-6-26(29,7-10-37)24(40)41/h4-5,11-13,15H,2-3,6-10,14H2,1H3,(H,40,41)(H,35,36,39)/t15-/m1/s1
InChIKeyBSUKBPNXDAOHQQ-OAHLLOKOSA-N
XLogP5.39
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 4-fluoro-1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630508) is 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 4-fluoro-1-[5-[[4-[4-fluoro-3-(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(F)(C(=O)O)CC3)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 BSUKBPNXDAOHQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27F5N6O3S/c1-15-3-2-8-38(15)14-20-22(16-4-5-18(28)17(11-16)27(30,31)32)35-25(42-20)36-23(39)19-12-34-21(13-33-19)37-9-6-26(29,7-10-37)24(40)41/h4-5,11-13,15H,2-3,6-10,14H2,1H3,(H,40,41)(H,35,36,39)/t15-/m1/s1.
What are the key properties of 4-fluoro-1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
4-fluoro-1-[5-[[4-[4-fluoro-3-(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 610.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[5-[[4-[4-fluoro-3-(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 118630508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).