1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C23H19BrF5N5O3S — CID 122514935

IUPAC1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)
InChIKeyTWPHJHVNDGQJTE-UHFFFAOYSA-N
MW620.40 g/mol
LogP4.26
Rot. Bonds6

About 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514935) has the molecular formula C23H19BrF5N5O3S and a molecular weight of 620.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122514935
Molecular FormulaC23H19BrF5N5O3S
Molecular Weight620.40 g/mol
Exact Mass619.03
IUPAC Name1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)
InChIKeyTWPHJHVNDGQJTE-UHFFFAOYSA-N
XLogP4.26
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122514935) is 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is TWPHJHVNDGQJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35).
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 620.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).