6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide

C28H29F5N4O5S — CID 146297997

About 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide

6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 146297997) has the molecular formula C28H29F5N4O5S and a molecular weight of 628.62 g/mol. Its IUPAC name is 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
• PubChem CID: 146297997
• Molecular Formula: C28H29F5N4O5S
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.18
• IUPAC Name: 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)nc1
• InChI: InChI=1S/C28H29F5N4O5S/c1-2-43(40,41)22-8-9-23(34-13-22)24(15-38)36-26(39)18-5-10-25(35-12-18)37-14-19(11-21(37)16-42-27(29)30)17-3-6-20(7-4-17)28(31,32)33/h3-10,12-13,19,21,24,27,38H,2,11,14-16H2,1H3,(H,36,39)/t19?,21-,24-/m0/s1
• InChIKey: FOIUJYOXKBEIPM-VFXOEBCRSA-N
• XLogP: 4.35
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 146297997) is 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)nc1.

What is the InChIKey of 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The InChIKey is FOIUJYOXKBEIPM-VFXOEBCRSA-N. The full InChI is InChI=1S/C28H29F5N4O5S/c1-2-43(40,41)22-8-9-23(34-13-22)24(15-38)36-26(39)18-5-10-25(35-12-18)37-14-19(11-21(37)16-42-27(29)30)17-3-6-20(7-4-17)28(31,32)33/h3-10,12-13,19,21,24,27,38H,2,11,14-16H2,1H3,(H,36,39)/t19?,21-,24-/m0/s1.

What are the key properties of 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?

6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 628.62 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 146297997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).