(2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide

C29H36F2N4O3 — CID 118126029

About (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118126029) has the molecular formula C29H36F2N4O3 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 118126029
• Molecular Formula: C29H36F2N4O3
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(C3=CC=CCC3(F)C(=O)N3CCC[C@H]3C(N)=O)cc2C#N)CC1
• InChI: InChI=1S/C29H36F2N4O3/c1-28(2,30)19-34-14-10-20(11-15-34)18-38-25-9-8-21(16-22(25)17-32)23-6-3-4-12-29(23,31)27(37)35-13-5-7-24(35)26(33)36/h3-4,6,8-9,16,20,24H,5,7,10-15,18-19H2,1-2H3,(H2,33,36)/t24-,29?/m0/s1
• InChIKey: BKJJEIVQVKNHDU-CTLOQAHHSA-N
• XLogP: 3.93
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide (CID 118126029) is (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(C3=CC=CCC3(F)C(=O)N3CCC[C@H]3C(N)=O)cc2C#N)CC1.

What is the InChIKey of (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is BKJJEIVQVKNHDU-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H36F2N4O3/c1-28(2,30)19-34-14-10-20(11-15-34)18-38-25-9-8-21(16-22(25)17-32)23-6-3-4-12-29(23,31)27(37)35-13-5-7-24(35)26(33)36/h3-4,6,8-9,16,20,24H,5,7,10-15,18-19H2,1-2H3,(H2,33,36)/t24-,29?/m0/s1.

What are the key properties of (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118126029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).