6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide

C29H29F3N4O5S — CID 166644195

About 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide

6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 166644195) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
• PubChem CID: 166644195
• Molecular Formula: C29H29F3N4O5S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.18
• IUPAC Name: 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CC#N)nc2)cc1
• InChI: InChI=1S/C29H29F3N4O5S/c1-2-42(39,40)25-10-3-19(4-11-25)26(18-37)35-28(38)20-5-12-27(34-16-20)36-17-24(15-22(36)13-14-33)41-23-8-6-21(7-9-23)29(30,31)32/h3-12,16,22,24,26,37H,2,13,15,17-18H2,1H3,(H,35,38)/t22-,24-,26?/m1/s1
• InChIKey: FWDFVHNIXPCPMF-DXCPIXMJSA-N
• XLogP: 4.30
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 166644195) is 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CC#N)nc2)cc1.

What is the InChIKey of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The InChIKey is FWDFVHNIXPCPMF-DXCPIXMJSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c1-2-42(39,40)25-10-3-19(4-11-25)26(18-37)35-28(38)20-5-12-27(34-16-20)36-17-24(15-22(36)13-14-33)41-23-8-6-21(7-9-23)29(30,31)32/h3-12,16,22,24,26,37H,2,13,15,17-18H2,1H3,(H,35,38)/t22-,24-,26?/m1/s1.

What are the key properties of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 166644195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).