6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide

C31H34F3N3O4S — CID 146298452

About 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide

6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 146298452) has the molecular formula C31H34F3N3O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 146298452
• Molecular Formula: C31H34F3N3O4S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.22
• IUPAC Name: 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCC3CC3)nc2)cc1
• InChI: InChI=1S/C31H34F3N3O4S/c1-2-42(39,40)28-12-5-21(6-13-28)16-36-30(38)24-9-14-29(35-17-24)37-18-25(15-27(37)20-41-19-22-3-4-22)23-7-10-26(11-8-23)31(32,33)34/h5-14,17,22,25,27H,2-4,15-16,18-20H2,1H3,(H,36,38)/t25?,27-/m0/s1
• InChIKey: RYFAHIINRXZYOL-GPNIZQGCSA-N
• XLogP: 5.61
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide (CID 146298452) is 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCC3CC3)nc2)cc1.

What is the InChIKey of 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?

The InChIKey is RYFAHIINRXZYOL-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H34F3N3O4S/c1-2-42(39,40)28-12-5-21(6-13-28)16-36-30(38)24-9-14-29(35-17-24)37-18-25(15-27(37)20-41-19-22-3-4-22)23-7-10-26(11-8-23)31(32,33)34/h5-14,17,22,25,27H,2-4,15-16,18-20H2,1H3,(H,36,38)/t25?,27-/m0/s1.

What are the key properties of 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?

6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 601.69 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 146298452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).