(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide

C23H17F4N5O4S — CID 122685813

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-15-2-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-19(32)22(33)29-11-16-9-18(31-12-30-16)17-3-1-14(10-28-17)23(25,26)27/h1-4,7-10,12,19H,5-6,11H2,(H,29,33)/t19-/m0/s1
InChIKeyYWLPVGUAEBPXAG-IBGZPJMESA-N
MW535.48 g/mol
LogP3.52
Rot. Bonds6

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (PubChem CID 122685813) 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-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
PubChem CID122685813
Molecular FormulaC23H17F4N5O4S
Molecular Weight535.48 g/mol
Exact Mass535.09
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H17F4N5O4S/c24-15-2-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-19(32)22(33)29-11-16-9-18(31-12-30-16)17-3-1-14(10-28-17)23(25,26)27/h1-4,7-10,12,19H,5-6,11H2,(H,29,33)/t19-/m0/s1
InChIKeyYWLPVGUAEBPXAG-IBGZPJMESA-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-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (CID 122685813) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The InChIKey is YWLPVGUAEBPXAG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17F4N5O4S/c24-15-2-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-19(32)22(33)29-11-16-9-18(31-12-30-16)17-3-1-14(10-28-17)23(25,26)27/h1-4,7-10,12,19H,5-6,11H2,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]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-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 122685813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).