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

C31H40F3N7O3S — CID 126550644

About ethyl 1-[5-[[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 126550644) has the molecular formula C31H40F3N7O3S and a molecular weight of 647.77 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]amino]-hydroxymethyl]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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 126550644
• Molecular Formula: C31H40F3N7O3S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.29
• IUPAC Name: ethyl 1-[5-[[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]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/C31H40F3N7O3S/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/h8-9,15-17,19-20,28,42H,5-7,10-14,18H2,1-4H3,(H,37,38)/t19-,28?/m1/s1
• InChIKey: DBVXZRBIDFNIQE-OJQMSQGESA-N
• XLogP: 5.55
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]amino]-hydroxymethyl]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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 126550644) is ethyl 1-[5-[[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]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]amino]-hydroxymethyl]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]amino]-hydroxymethyl]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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is DBVXZRBIDFNIQE-OJQMSQGESA-N. The full InChI is InChI=1S/C31H40F3N7O3S/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/h8-9,15-17,19-20,28,42H,5-7,10-14,18H2,1-4H3,(H,37,38)/t19-,28?/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]amino]-hydroxymethyl]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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 647.77 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 126550644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).