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

C23H17F4N5O4S — CID 122685631

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(7-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-12-17-8-13(3-5-28-17)15-10-30-22(31-11-15)23(25,26)27/h1-3,5,7-11,18H,4,6,12H2,(H,29,33)/t18-/m0/s1
InChIKeyPRZAPKAUJZBYFX-SFHVURJKSA-N
MW535.48 g/mol
LogP3.52
Rot. Bonds6

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

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide (PubChem CID 122685631) 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-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide
PubChem CID122685631
Molecular FormulaC23H17F4N5O4S
Molecular Weight535.48 g/mol
Exact Mass535.09
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(7-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-12-17-8-13(3-5-28-17)15-10-30-22(31-11-15)23(25,26)27/h1-3,5,7-11,18H,4,6,12H2,(H,29,33)/t18-/m0/s1
InChIKeyPRZAPKAUJZBYFX-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide (CID 122685631) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide?
The InChIKey is PRZAPKAUJZBYFX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17F4N5O4S/c24-16-1-2-19-14(7-16)9-20(36-19)37(34,35)32-6-4-18(32)21(33)29-12-17-8-13(3-5-28-17)15-10-30-22(31-11-15)23(25,26)27/h1-3,5,7-11,18H,4,6,12H2,(H,29,33)/t18-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 122685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).