(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide

C23H17F4N5O4S — CID 122685766

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(8-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-10-13-3-5-28-17(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-3,5,7-9,11-12,18H,4,6,10H2,(H,29,33)/t18-/m0/s1
InChIKeyMSDAZIKJJCUKPE-SFHVURJKSA-N
MW535.48 g/mol
LogP3.52
Rot. Bonds6

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide (PubChem CID 122685766) has the molecular formula C23H17F4N5O4S and a molecular weight of 535.48 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide
PubChem CID122685766
Molecular FormulaC23H17F4N5O4S
Molecular Weight535.48 g/mol
Exact Mass535.09
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(8-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-10-13-3-5-28-17(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-3,5,7-9,11-12,18H,4,6,10H2,(H,29,33)/t18-/m0/s1
InChIKeyMSDAZIKJJCUKPE-SFHVURJKSA-N
XLogP3.52
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[6-[[1-Benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717343
US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045
US10626112, Example 98
CID 122696046
5-fluoro-3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 986542
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
CID 57344894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide (CID 122685766) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide?
The InChIKey is MSDAZIKJJCUKPE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(8-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-10-13-3-5-28-17(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-3,5,7-9,11-12,18H,4,6,10H2,(H,29,33)/t18-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 122685766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).