CID 24783646

C22H28CsFN3O6S — CID 24783646

IUPAC—
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Cs]
InChIInChI=1S/C22H28FN3O6S.Cs/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/b10-9+;/t16-,17-;/m1./s1
InChIKeyJNEYJOYOZXFRSK-DHMAKVBVSA-N
MW614.45 g/mol
LogP2.02
Rot. Bonds10

About CID 24783646

CID 24783646 (PubChem CID 24783646) has the molecular formula C22H28CsFN3O6S and a molecular weight of 614.45 g/mol.

Molecular Properties

Compound NameCID 24783646
PubChem CID24783646
Molecular FormulaC22H28CsFN3O6S
Molecular Weight614.45 g/mol
Exact Mass614.07
IUPAC Name—
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Cs]
InChIInChI=1S/C22H28FN3O6S.Cs/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/b10-9+;/t16-,17-;/m1./s1
InChIKeyJNEYJOYOZXFRSK-DHMAKVBVSA-N
XLogP2.02
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
calcium;copper;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride
CID 173079363
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
CID 173084502
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
CID 66632161
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25235015
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(trideuteriomethylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25241190
(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
CID 143686581
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)
CID 24762229
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
(2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid
CID 91411819

Frequently Asked Questions

What is the IUPAC name of CID 24783646?
The IUPAC name of CID 24783646 (CID 24783646) is not available.
What is the SMILES notation for CID 24783646?
The canonical SMILES for CID 24783646 is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Cs].
What is the InChIKey of CID 24783646?
The InChIKey is JNEYJOYOZXFRSK-DHMAKVBVSA-N. The full InChI is InChI=1S/C22H28FN3O6S.Cs/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/b10-9+;/t16-,17-;/m1./s1.
What are the key properties of CID 24783646?
CID 24783646 has a molecular weight of 614.45 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24783646 is sourced from PubChem (CID 24783646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).