ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate

C30H33F3N6O2 — CID 175375154

About ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175375154) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 175375154
• Molecular Formula: C30H33F3N6O2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.26
• IUPAC Name: ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CC[C@H](NC2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)C1
• InChI: InChI=1S/C30H33F3N6O2/c1-3-41-28(40)39-14-10-24(20-39)36-29(23-6-8-25(35-19-23)27-5-4-13-37(27)2)11-15-38(16-12-29)26-9-7-22(30(31,32)33)17-21(26)18-34/h4-9,13,17,19,24,36H,3,10-12,14-16,20H2,1-2H3/t24-/m0/s1
• InChIKey: KOKIXIVKHUCXJS-DEOSSOPVSA-N
• XLogP: 5.29
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 175375154) is ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](NC2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)C1.

What is the InChIKey of ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is KOKIXIVKHUCXJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-3-41-28(40)39-14-10-24(20-39)36-29(23-6-8-25(35-19-23)27-5-4-13-37(27)2)11-15-38(16-12-29)26-9-7-22(30(31,32)33)17-21(26)18-34/h4-9,13,17,19,24,36H,3,10-12,14-16,20H2,1-2H3/t24-/m0/s1.

What are the key properties of ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate?

ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175375154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).