1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C30H37F3N6O5S — CID 162543566

IUPAC1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOC[C@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1C1C=C(C(F)(F)F)C(OC)=CC1
InChIInChI=1S/C30H37F3N6O5S/c1-3-44-17-20-5-4-10-39(20)16-24-26(19-6-7-23(43-2)21(13-19)30(31,32)33)36-29(45-24)37-27(40)22-14-35-25(15-34-22)38-11-8-18(9-12-38)28(41)42/h7,13-15,18-20H,3-6,8-12,16-17H2,1-2H3,(H,41,42)(H,36,37,40)/t19?,20-/m1/s1
InChIKeyZVFNTMODPYIYSQ-GFOWMXPYSA-N
MW650.72 g/mol
LogP4.99
Rot. Bonds11

About 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 162543566) has the molecular formula C30H37F3N6O5S and a molecular weight of 650.72 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID162543566
Molecular FormulaC30H37F3N6O5S
Molecular Weight650.72 g/mol
Exact Mass650.25
IUPAC Name1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOC[C@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1C1C=C(C(F)(F)F)C(OC)=CC1
InChIInChI=1S/C30H37F3N6O5S/c1-3-44-17-20-5-4-10-39(20)16-24-26(19-6-7-23(43-2)21(13-19)30(31,32)33)36-29(45-24)37-27(40)22-14-35-25(15-34-22)38-11-8-18(9-12-38)28(41)42/h7,13-15,18-20H,3-6,8-12,16-17H2,1-2H3,(H,41,42)(H,36,37,40)/t19?,20-/m1/s1
InChIKeyZVFNTMODPYIYSQ-GFOWMXPYSA-N
XLogP4.99
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 162543566) is 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCOC[C@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1C1C=C(C(F)(F)F)C(OC)=CC1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ZVFNTMODPYIYSQ-GFOWMXPYSA-N. The full InChI is InChI=1S/C30H37F3N6O5S/c1-3-44-17-20-5-4-10-39(20)16-24-26(19-6-7-23(43-2)21(13-19)30(31,32)33)36-29(45-24)37-27(40)22-14-35-25(15-34-22)38-11-8-18(9-12-38)28(41)42/h7,13-15,18-20H,3-6,8-12,16-17H2,1-2H3,(H,41,42)(H,36,37,40)/t19?,20-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 4.99, 11 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-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162543566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).