2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

C30H33F5N4O5S — CID 146298021

About 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (PubChem CID 146298021) has the molecular formula C30H33F5N4O5S and a molecular weight of 656.67 g/mol. Its IUPAC name is 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• PubChem CID: 146298021
• Molecular Formula: C30H33F5N4O5S
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.21
• IUPAC Name: 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• SMILES: CCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ncc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cn1
• InChI: InChI=1S/C30H33F5N4O5S/c1-3-29(31,32)44-18-24-13-21(19-5-9-23(10-6-19)30(33,34)35)16-39(24)28-36-14-22(15-37-28)27(41)38-26(17-40)20-7-11-25(12-8-20)45(42,43)4-2/h5-12,14-15,21,24,26,40H,3-4,13,16-18H2,1-2H3,(H,38,41)/t21?,24-,26-/m0/s1
• InChIKey: FKTIRMSKKDBKKU-KLZDYHPHSA-N
• XLogP: 5.13
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (CID 146298021) is 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

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

What is the InChIKey of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

The InChIKey is FKTIRMSKKDBKKU-KLZDYHPHSA-N. The full InChI is InChI=1S/C30H33F5N4O5S/c1-3-29(31,32)44-18-24-13-21(19-5-9-23(10-6-19)30(33,34)35)16-39(24)28-36-14-22(15-37-28)27(41)38-26(17-40)20-7-11-25(12-8-20)45(42,43)4-2/h5-12,14-15,21,24,26,40H,3-4,13,16-18H2,1-2H3,(H,38,41)/t21?,24-,26-/m0/s1.

What are the key properties of 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?

2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide has a molecular weight of 656.67 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).