(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C24H32FN3O6S — CID 66879591

IUPAC(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC(C(=O)O)[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C24H32FN3O6S/c1-6-18(23(31)32)20(30)13-17(29)11-12-19-21(14(2)3)26-24(28(4)35(5,33)34)27-22(19)15-7-9-16(25)10-8-15/h7-12,14,17-18,20,29-30H,6,13H2,1-5H3,(H,31,32)/t17-,18?,20-/m1/s1
InChIKeyZNSADDIBUROFMS-IMBCPYESSA-N
MW509.60 g/mol
LogP3.04
Rot. Bonds11

About (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 66879591) has the molecular formula C24H32FN3O6S and a molecular weight of 509.60 g/mol. Its IUPAC name is (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID66879591
Molecular FormulaC24H32FN3O6S
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC(C(=O)O)[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C24H32FN3O6S/c1-6-18(23(31)32)20(30)13-17(29)11-12-19-21(14(2)3)26-24(28(4)35(5,33)34)27-22(19)15-7-9-16(25)10-8-15/h7-12,14,17-18,20,29-30H,6,13H2,1-5H3,(H,31,32)/t17-,18?,20-/m1/s1
InChIKeyZNSADDIBUROFMS-IMBCPYESSA-N
XLogP3.04
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 66879591) is (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CCC(C(=O)O)[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZNSADDIBUROFMS-IMBCPYESSA-N. The full InChI is InChI=1S/C24H32FN3O6S/c1-6-18(23(31)32)20(30)13-17(29)11-12-19-21(14(2)3)26-24(28(4)35(5,33)34)27-22(19)15-7-9-16(25)10-8-15/h7-12,14,17-18,20,29-30H,6,13H2,1-5H3,(H,31,32)/t17-,18?,20-/m1/s1.
What are the key properties of (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 509.60 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 66879591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).