3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid

C31H38F3N7O4 — CID 145433646

About 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid

3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid (PubChem CID 145433646) has the molecular formula C31H38F3N7O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid
• PubChem CID: 145433646
• Molecular Formula: C31H38F3N7O4
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.29
• IUPAC Name: 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C31H38F3N7O4/c32-31(33,34)30-38-25(40-17-12-21(13-18-40)3-1-5-27(42)36-15-11-28(43)44)19-26(39-30)41-16-2-4-24(41)29(45)37-14-10-22-6-8-23(20-35)9-7-22/h6-9,19,21,24H,1-5,10-18H2,(H,36,42)(H,37,45)(H,43,44)/t24-/m0/s1
• InChIKey: ZBFDVSHZEWWWAA-DEOSSOPVSA-N
• XLogP: 3.67
• TPSA: 151.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid?

The IUPAC name of 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid (CID 145433646) is 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid.

What is the SMILES notation for 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid?

The canonical SMILES for 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid?

The InChIKey is ZBFDVSHZEWWWAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38F3N7O4/c32-31(33,34)30-38-25(40-17-12-21(13-18-40)3-1-5-27(42)36-15-11-28(43)44)19-26(39-30)41-16-2-4-24(41)29(45)37-14-10-22-6-8-23(20-35)9-7-22/h6-9,19,21,24H,1-5,10-18H2,(H,36,42)(H,37,45)(H,43,44)/t24-/m0/s1.

What are the key properties of 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid?

3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid has a molecular weight of 629.68 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 145433646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).