4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

C22H21F5N6O4S — CID 122514872

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)C(C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34)
InChIKeySITNTLWAZJHOEP-UHFFFAOYSA-N
MW560.51 g/mol
LogP2.63
Rot. Bonds7

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514872) has the molecular formula C22H21F5N6O4S and a molecular weight of 560.51 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122514872
Molecular FormulaC22H21F5N6O4S
Molecular Weight560.51 g/mol
Exact Mass560.13
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)C(C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34)
InChIKeySITNTLWAZJHOEP-UHFFFAOYSA-N
XLogP2.63
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122514872) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)C(C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is SITNTLWAZJHOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34).
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 560.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).