2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

C29H32F5N5O6S2 — CID 166646667

About 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (PubChem CID 166646667) has the molecular formula C29H32F5N5O6S2 and a molecular weight of 705.73 g/mol. Its IUPAC name is 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• PubChem CID: 166646667
• Molecular Formula: C29H32F5N5O6S2
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.17
• IUPAC Name: 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• SMILES: CCC(F)(F)OC[C@@H]1CC(SOc2ccc(C(F)(F)F)cc2)CN1c1ncc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1
• InChI: InChI=1S/C29H32F5N5O6S2/c1-3-28(30,31)44-17-20-11-22(46-45-21-7-5-19(6-8-21)29(32,33)34)15-39(20)27-36-12-18(13-37-27)26(41)38-25(16-40)24-10-9-23(14-35-24)47(42,43)4-2/h5-10,12-14,20,22,25,40H,3-4,11,15-17H2,1-2H3,(H,38,41)/t20-,22?,25-/m0/s1
• InChIKey: BIBZVNXPRKOONC-LIVGCHIRSA-N
• XLogP: 4.84
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (CID 166646667) is 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is CCC(F)(F)OC[C@@H]1CC(SOc2ccc(C(F)(F)F)cc2)CN1c1ncc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1.

What is the InChIKey of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

The InChIKey is BIBZVNXPRKOONC-LIVGCHIRSA-N. The full InChI is InChI=1S/C29H32F5N5O6S2/c1-3-28(30,31)44-17-20-11-22(46-45-21-7-5-19(6-8-21)29(32,33)34)15-39(20)27-36-12-18(13-37-27)26(41)38-25(16-40)24-10-9-23(14-35-24)47(42,43)4-2/h5-10,12-14,20,22,25,40H,3-4,11,15-17H2,1-2H3,(H,38,41)/t20-,22?,25-/m0/s1.

What are the key properties of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide has a molecular weight of 705.73 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166646667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).