4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C24H21F4N5O4S — CID 123288997

IUPAC4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(C#N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34)
InChIKeyDIIQAMTUZXBVMZ-UHFFFAOYSA-N
MW551.52 g/mol
LogP3.26
Rot. Bonds7

About 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123288997) has the molecular formula C24H21F4N5O4S and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID123288997
Molecular FormulaC24H21F4N5O4S
Molecular Weight551.52 g/mol
Exact Mass551.13
IUPAC Name4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(C#N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34)
InChIKeyDIIQAMTUZXBVMZ-UHFFFAOYSA-N
XLogP3.26
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(3-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826338
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118020025
(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019668
N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007980
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
(2S)-2-ethyl-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826284
4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008421
(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139563998
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
CID 144826779
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122514897
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123288997) is 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(C#N)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DIIQAMTUZXBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34).
What are the key properties of 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).