5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

C23H18F4N4O4S — CID 148717404

IUPAC5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h2-3,6-13,31H,4-5H2,1H3/t13-/m0/s1
InChIKeyNYJXQOQGHZFGEA-ZDUSSCGKSA-N
MW522.48 g/mol
LogP4.31
Rot. Bonds8

About 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (PubChem CID 148717404) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
PubChem CID148717404
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Name5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h2-3,6-13,31H,4-5H2,1H3/t13-/m0/s1
InChIKeyNYJXQOQGHZFGEA-ZDUSSCGKSA-N
XLogP4.31
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (CID 148717404) is 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The InChIKey is NYJXQOQGHZFGEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h2-3,6-13,31H,4-5H2,1H3/t13-/m0/s1.
What are the key properties of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 522.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 148717404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).