1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C25H23F3N4O4S — CID 122695951

IUPAC1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C25H23F3N4O4S/c1-31-20(14-22(30-31)25(26,27)28)17-8-4-6-16(12-17)15-29-24(33)19-9-5-11-32(19)37(34,35)23-13-18-7-2-3-10-21(18)36-23/h2-4,6-8,10,12-14,19H,5,9,11,15H2,1H3,(H,29,33)
InChIKeyXGPBFSQUEBFPRQ-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.32
Rot. Bonds6

About 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122695951) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122695951
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC Name1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C25H23F3N4O4S/c1-31-20(14-22(30-31)25(26,27)28)17-8-4-6-16(12-17)15-29-24(33)19-9-5-11-32(19)37(34,35)23-13-18-7-2-3-10-21(18)36-23/h2-4,6-8,10,12-14,19H,5,9,11,15H2,1H3,(H,29,33)
InChIKeyXGPBFSQUEBFPRQ-UHFFFAOYSA-N
XLogP4.32
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122695951) is 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is Cn1nc(C(F)(F)F)cc1-c1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XGPBFSQUEBFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-31-20(14-22(30-31)25(26,27)28)17-8-4-6-16(12-17)15-29-24(33)19-9-5-11-32(19)37(34,35)23-13-18-7-2-3-10-21(18)36-23/h2-4,6-8,10,12-14,19H,5,9,11,15H2,1H3,(H,29,33).
What are the key properties of 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122695951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).