ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C31H38F3N7O3S — CID 118619637

About ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619637) has the molecular formula C31H38F3N7O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619637
• Molecular Formula: C31H38F3N7O3S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.27
• IUPAC Name: ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N(C)C)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
• InChI: InChI=1S/C31H38F3N7O3S/c1-5-44-29(43)20-10-13-40(14-11-20)26-17-35-23(16-36-26)28(42)38-30-37-27(25(45-30)18-41-12-6-7-19(41)2)21-8-9-24(39(3)4)22(15-21)31(32,33)34/h8-9,15-17,19-20H,5-7,10-14,18H2,1-4H3,(H,37,38,42)/t19-/m1/s1
• InChIKey: FUVYZUCVTZFAGB-LJQANCHMSA-N
• XLogP: 5.70
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619637) is ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N(C)C)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.

What is the InChIKey of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is FUVYZUCVTZFAGB-LJQANCHMSA-N. The full InChI is InChI=1S/C31H38F3N7O3S/c1-5-44-29(43)20-10-13-40(14-11-20)26-17-35-23(16-36-26)28(42)38-30-37-27(25(45-30)18-41-12-6-7-19(41)2)21-8-9-24(39(3)4)22(15-21)31(32,33)34/h8-9,15-17,19-20H,5-7,10-14,18H2,1-4H3,(H,37,38,42)/t19-/m1/s1.

What are the key properties of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 645.75 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).