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

C29H35FN6O4S — CID 118641286

IUPAC1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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(CF)cc(OC)c1
InChIInChI=1S/C29H35FN6O4S/c1-3-21-5-4-8-36(21)17-24-26(20-11-18(14-30)12-22(13-20)40-2)33-29(41-24)34-27(37)23-15-32-25(16-31-23)35-9-6-19(7-10-35)28(38)39/h11-13,15-16,19,21H,3-10,14,17H2,1-2H3,(H,38,39)(H,33,34,37)/t21-/m1/s1
InChIKeyLGAZFHHKDNMNFK-OAQYLSRUSA-N
MW582.70 g/mol
LogP5.01
Rot. Bonds10

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

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641286) has the molecular formula C29H35FN6O4S and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118641286
Molecular FormulaC29H35FN6O4S
Molecular Weight582.70 g/mol
Exact Mass582.24
IUPAC Name1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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(CF)cc(OC)c1
InChIInChI=1S/C29H35FN6O4S/c1-3-21-5-4-8-36(21)17-24-26(20-11-18(14-30)12-22(13-20)40-2)33-29(41-24)34-27(37)23-15-32-25(16-31-23)35-9-6-19(7-10-35)28(38)39/h11-13,15-16,19,21H,3-10,14,17H2,1-2H3,(H,38,39)(H,33,34,37)/t21-/m1/s1
InChIKeyLGAZFHHKDNMNFK-OAQYLSRUSA-N
XLogP5.01
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641286) is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-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-(fluoromethyl)-5-methoxyphenyl]-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-(fluoromethyl)-5-methoxyphenyl]-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(CF)cc(OC)c1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LGAZFHHKDNMNFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35FN6O4S/c1-3-21-5-4-8-36(21)17-24-26(20-11-18(14-30)12-22(13-20)40-2)33-29(41-24)34-27(37)23-15-32-25(16-31-23)35-9-6-19(7-10-35)28(38)39/h11-13,15-16,19,21H,3-10,14,17H2,1-2H3,(H,38,39)(H,33,34,37)/t21-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 5.01, 10 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-[3-(fluoromethyl)-5-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).