2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide

C27H27F5N4O4S — CID 146298005

IUPAC2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)cc1
InChIInChI=1S/C27H27F5N4O4S/c1-2-41(38,39)23-9-3-17(4-10-23)12-33-24(37)20-13-34-26(35-14-20)36-15-19(11-22(36)16-40-25(28)29)18-5-7-21(8-6-18)27(30,31)32/h3-10,13-14,19,22,25H,2,11-12,15-16H2,1H3,(H,33,37)/t19?,22-/m0/s1
InChIKeyPVVJAJMKOPWYAO-BPARTEKVSA-N
MW598.59 g/mol
LogP4.82
Rot. Bonds10

About 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide

2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 146298005) has the molecular formula C27H27F5N4O4S and a molecular weight of 598.59 g/mol. Its IUPAC name is 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID146298005
Molecular FormulaC27H27F5N4O4S
Molecular Weight598.59 g/mol
Exact Mass598.17
IUPAC Name2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)cc1
InChIInChI=1S/C27H27F5N4O4S/c1-2-41(38,39)23-9-3-17(4-10-23)12-33-24(37)20-13-34-26(35-14-20)36-15-19(11-22(36)16-40-25(28)29)18-5-7-21(8-6-18)27(30,31)32/h3-10,13-14,19,22,25H,2,11-12,15-16H2,1H3,(H,33,37)/t19?,22-/m0/s1
InChIKeyPVVJAJMKOPWYAO-BPARTEKVSA-N
XLogP4.82
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide (CID 146298005) is 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)cc1.
What is the InChIKey of 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is PVVJAJMKOPWYAO-BPARTEKVSA-N. The full InChI is InChI=1S/C27H27F5N4O4S/c1-2-41(38,39)23-9-3-17(4-10-23)12-33-24(37)20-13-34-26(35-14-20)36-15-19(11-22(36)16-40-25(28)29)18-5-7-21(8-6-18)27(30,31)32/h3-10,13-14,19,22,25H,2,11-12,15-16H2,1H3,(H,33,37)/t19?,22-/m0/s1.
What are the key properties of 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).