(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C24H21F5N4O4S — CID 118019778

IUPAC(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(F)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F5N4O4S/c1-23(26)11-21(33(13-23)38(35,36)19-8-4-16(25)5-9-19)22(34)30-12-17-10-20(32-14-31-17)15-2-6-18(7-3-15)37-24(27,28)29/h2-10,14,21H,11-13H2,1H3,(H,30,34)/t21-,23?/m0/s1
InChIKeyYFHGTPYEYFYGAH-BBQAJUCSSA-N
MW556.51 g/mol
LogP3.99
Rot. Bonds7

About (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019778) has the molecular formula C24H21F5N4O4S and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019778
Molecular FormulaC24H21F5N4O4S
Molecular Weight556.51 g/mol
Exact Mass556.12
IUPAC Name(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(F)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F5N4O4S/c1-23(26)11-21(33(13-23)38(35,36)19-8-4-16(25)5-9-19)22(34)30-12-17-10-20(32-14-31-17)15-2-6-18(7-3-15)37-24(27,28)29/h2-10,14,21H,11-13H2,1H3,(H,30,34)/t21-,23?/m0/s1
InChIKeyYFHGTPYEYFYGAH-BBQAJUCSSA-N
XLogP3.99
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10626112, Example 90
CID 122696010
2-(4-Methoxy-phenyl)-N-[4-(4-methyl-pyrimidin-2-ylsulfamoyl)-phenyl]-acetamide
CID 1150931
4-(2,6-Dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
CID 54582053
4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazine-2-carboxamide
CID 54585131
US11236046, Example 160
CID 118007902
US11236046, Example 145
CID 118008570
US11236046, Example 64
CID 118019646
US11236046, Example 104
CID 118019662
US11236046, Example 77
CID 118019665
US11236046, Example 111
CID 118019677
US11236046, Example 118
CID 118019691
(2S,4R)-4-fluoro-1-(4-fluorophenylsulfonyl)-N-((5-methoxy-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019745

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019778) is (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC1(F)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YFHGTPYEYFYGAH-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H21F5N4O4S/c1-23(26)11-21(33(13-23)38(35,36)19-8-4-16(25)5-9-19)22(34)30-12-17-10-20(32-14-31-17)15-2-6-18(7-3-15)37-24(27,28)29/h2-10,14,21H,11-13H2,1H3,(H,30,34)/t21-,23?/m0/s1.
What are the key properties of (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).