(3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile

C27H33F3N6O — CID 177073053

About (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile

(3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile (PubChem CID 177073053) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile
• PubChem CID: 177073053
• Molecular Formula: C27H33F3N6O
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.27
• IUPAC Name: (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile
• SMILES: CCc1cc(N2CC[C@@H](C#N)C2)ccc1Nc1cc(NCCCN2CCCCC2=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C27H33F3N6O/c1-2-20-14-21(36-13-9-19(16-31)18-36)7-8-23(20)34-25-15-24(22(17-33-25)27(28,29)30)32-10-5-12-35-11-4-3-6-26(35)37/h7-8,14-15,17,19H,2-6,9-13,18H2,1H3,(H2,32,33,34)/t19-/m0/s1
• InChIKey: QZSYHUVFMXJHFZ-IBGZPJMESA-N
• XLogP: 5.57
• TPSA: 84.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile?

The IUPAC name of (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile (CID 177073053) is (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile is CCc1cc(N2CC[C@@H](C#N)C2)ccc1Nc1cc(NCCCN2CCCCC2=O)c(C(F)(F)F)cn1.

What is the InChIKey of (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile?

The InChIKey is QZSYHUVFMXJHFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33F3N6O/c1-2-20-14-21(36-13-9-19(16-31)18-36)7-8-23(20)34-25-15-24(22(17-33-25)27(28,29)30)32-10-5-12-35-11-4-3-6-26(35)37/h7-8,14-15,17,19H,2-6,9-13,18H2,1H3,(H2,32,33,34)/t19-/m0/s1.

What are the key properties of (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile?

(3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile has a molecular weight of 514.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 177073053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).