(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one

C30H30Cl2FN3O6S — CID 137497992

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one (PubChem CID 137497992) has the molecular formula C30H30Cl2FN3O6S and a molecular weight of 650.56 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
• PubChem CID: 137497992
• Molecular Formula: C30H30Cl2FN3O6S
• Molecular Weight: 650.56 g/mol
• Exact Mass: 649.12
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
• SMILES: CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C30H30Cl2FN3O6S/c1-28(38,18-6-10-43(40,41)11-7-18)20-12-23-26(24(33)13-20)30(42-17-29(39)8-9-29,19-2-4-21(31)5-3-19)36(27(23)37)16-25-34-14-22(32)15-35-25/h2-5,12-15,18,38-39H,6-11,16-17H2,1H3/t28?,30-/m1/s1
• InChIKey: UQSZGPZMUWVMKS-FUJFQHJFSA-N
• XLogP: 4.35
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one (CID 137497992) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one is CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1)C1CCS(=O)(=O)CC1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?

The InChIKey is UQSZGPZMUWVMKS-FUJFQHJFSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O6S/c1-28(38,18-6-10-43(40,41)11-7-18)20-12-23-26(24(33)13-20)30(42-17-29(39)8-9-29,19-2-4-21(31)5-3-19)36(27(23)37)16-25-34-14-22(32)15-35-25/h2-5,12-15,18,38-39H,6-11,16-17H2,1H3/t28?,30-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one has a molecular weight of 650.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one is sourced from PubChem (CID 137497992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).