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

C25H22F4N4O4S — CID 122696066

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C25H22F4N4O4S/c1-32-20(13-22(31-32)25(27,28)29)16-5-2-4-15(10-16)14-30-24(34)19-6-3-9-33(19)38(35,36)23-12-17-11-18(26)7-8-21(17)37-23/h2,4-5,7-8,10-13,19H,3,6,9,14H2,1H3,(H,30,34)
InChIKeySLTJBCAYAAEBRB-UHFFFAOYSA-N
MW550.53 g/mol
LogP4.46
Rot. Bonds6

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

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696066) has the molecular formula C25H22F4N4O4S and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696066
Molecular FormulaC25H22F4N4O4S
Molecular Weight550.53 g/mol
Exact Mass550.13
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C25H22F4N4O4S/c1-32-20(13-22(31-32)25(27,28)29)16-5-2-4-15(10-16)14-30-24(34)19-6-3-9-33(19)38(35,36)23-12-17-11-18(26)7-8-21(17)37-23/h2,4-5,7-8,10-13,19H,3,6,9,14H2,1H3,(H,30,34)
InChIKeySLTJBCAYAAEBRB-UHFFFAOYSA-N
XLogP4.46
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 130431489
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 128
CID 122696014
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045
N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 76336254
US10626112, Example 212
CID 122685616
US10626112, Example 396
CID 122685636
US10626112, Example 251
CID 122685701
US10626112, Example 211
CID 122685719
US10626112, Example 235
CID 122685740

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122696066) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c2cc3cc(F)ccc3o2)c1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SLTJBCAYAAEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O4S/c1-32-20(13-22(31-32)25(27,28)29)16-5-2-4-15(10-16)14-30-24(34)19-6-3-9-33(19)38(35,36)23-12-17-11-18(26)7-8-21(17)37-23/h2,4-5,7-8,10-13,19H,3,6,9,14H2,1H3,(H,30,34).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).