(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide

C24H22F4N6O4S — CID 122685780

IUPAC(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(N(C)C)n1
InChIInChI=1S/C24H22F4N6O4S/c1-13(33-39(36,37)21-9-15-8-16(25)5-6-19(15)38-21)22(35)30-12-17-10-18(32-23(31-17)34(2)3)14-4-7-20(29-11-14)24(26,27)28/h4-11,13,33H,12H2,1-3H3,(H,30,35)/t13-/m0/s1
InChIKeyHWNUXLUVNTYWPL-ZDUSSCGKSA-N
MW566.54 g/mol
LogP3.49
Rot. Bonds8

About (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide

(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide (PubChem CID 122685780) has the molecular formula C24H22F4N6O4S and a molecular weight of 566.54 g/mol. Its IUPAC name is (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide
PubChem CID122685780
Molecular FormulaC24H22F4N6O4S
Molecular Weight566.54 g/mol
Exact Mass566.14
IUPAC Name(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(N(C)C)n1
InChIInChI=1S/C24H22F4N6O4S/c1-13(33-39(36,37)21-9-15-8-16(25)5-6-19(15)38-21)22(35)30-12-17-10-18(32-23(31-17)34(2)3)14-4-7-20(29-11-14)24(26,27)28/h4-11,13,33H,12H2,1-3H3,(H,30,35)/t13-/m0/s1
InChIKeyHWNUXLUVNTYWPL-ZDUSSCGKSA-N
XLogP3.49
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide (CID 122685780) is (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(N(C)C)n1.
What is the InChIKey of (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide?
The InChIKey is HWNUXLUVNTYWPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F4N6O4S/c1-13(33-39(36,37)21-9-15-8-16(25)5-6-19(15)38-21)22(35)30-12-17-10-18(32-23(31-17)34(2)3)14-4-7-20(29-11-14)24(26,27)28/h4-11,13,33H,12H2,1-3H3,(H,30,35)/t13-/m0/s1.
What are the key properties of (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide?
(2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide has a molecular weight of 566.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]propanamide is sourced from PubChem (CID 122685780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).