(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid

C38H41F5N4O3 — CID 170587149

About (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587149) has the molecular formula C38H41F5N4O3 and a molecular weight of 696.76 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587149
• Molecular Formula: C38H41F5N4O3
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.31
• IUPAC Name: (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
• SMILES: CC[C@H]1CCCN1Cc1cnc(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc23)c2ccccc12
• InChI: InChI=1S/C38H41F5N4O3/c1-2-26-9-7-17-47(26)22-25-21-44-34(30-11-4-3-10-28(25)30)31-14-6-12-27-24(8-5-13-29(27)31)20-32(35(48)49)45-36(50)37(38(41,42)43)15-18-46(19-16-37)23-33(39)40/h3-6,8,10-14,21,26,32-33H,2,7,9,15-20,22-23H2,1H3,(H,45,50)(H,48,49)/t26-,32-/m0/s1
• InChIKey: SUGJNUMKEOYGMD-IEWVHIKDSA-N
• XLogP: 7.45
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (CID 170587149) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is CC[C@H]1CCCN1Cc1cnc(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc23)c2ccccc12.

What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is SUGJNUMKEOYGMD-IEWVHIKDSA-N. The full InChI is InChI=1S/C38H41F5N4O3/c1-2-26-9-7-17-47(26)22-25-21-44-34(30-11-4-3-10-28(25)30)31-14-6-12-27-24(8-5-13-29(27)31)20-32(35(48)49)45-36(50)37(38(41,42)43)15-18-46(19-16-37)23-33(39)40/h3-6,8,10-14,21,26,32-33H,2,7,9,15-20,22-23H2,1H3,(H,45,50)(H,48,49)/t26-,32-/m0/s1.

What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 696.76 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).