1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C30H30F6N6O4 — CID 139550598

IUPAC1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H30F6N6O4/c1-46-23-5-4-18(12-21(23)29(31,32)33)26-19(16-42-8-2-3-24(42)30(34,35)36)11-20(13-39-26)40-27(43)22-14-38-25(15-37-22)41-9-6-17(7-10-41)28(44)45/h4-5,11-15,17,24H,2-3,6-10,16H2,1H3,(H,40,43)(H,44,45)/t24-/m0/s1
InChIKeyYMWRTHGXNGVAGG-DEOSSOPVSA-N
MW652.60 g/mol
LogP5.65
Rot. Bonds8

About 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 139550598) has the molecular formula C30H30F6N6O4 and a molecular weight of 652.60 g/mol. Its IUPAC name is 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID139550598
Molecular FormulaC30H30F6N6O4
Molecular Weight652.60 g/mol
Exact Mass652.22
IUPAC Name1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H30F6N6O4/c1-46-23-5-4-18(12-21(23)29(31,32)33)26-19(16-42-8-2-3-24(42)30(34,35)36)11-20(13-39-26)40-27(43)22-14-38-25(15-37-22)41-9-6-17(7-10-41)28(44)45/h4-5,11-15,17,24H,2-3,6-10,16H2,1H3,(H,40,43)(H,44,45)/t24-/m0/s1
InChIKeyYMWRTHGXNGVAGG-DEOSSOPVSA-N
XLogP5.65
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]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-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 139550598) is 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2ncc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is YMWRTHGXNGVAGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30F6N6O4/c1-46-23-5-4-18(12-21(23)29(31,32)33)26-19(16-42-8-2-3-24(42)30(34,35)36)11-20(13-39-26)40-27(43)22-14-38-25(15-37-22)41-9-6-17(7-10-41)28(44)45/h4-5,11-15,17,24H,2-3,6-10,16H2,1H3,(H,40,43)(H,44,45)/t24-/m0/s1.
What are the key properties of 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 652.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139550598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).