(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one

C23H27ClF2N4O3 — CID 170152172

IUPAC(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC)C1(F)CCN(C)CC1
InChIInChI=1S/C23H27ClF2N4O3/c1-4-23(32,22(26)5-7-29(2)8-6-22)14-9-16-19(17(25)10-14)21(33-3)30(20(16)31)13-18-27-11-15(24)12-28-18/h9-12,21,32H,4-8,13H2,1-3H3/t21-,23?/m1/s1
InChIKeyDSLMTODDYLZWIT-FKHAVUOCSA-N
MW480.94 g/mol
LogP3.60
Rot. Bonds6

About (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one

(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one (PubChem CID 170152172) has the molecular formula C23H27ClF2N4O3 and a molecular weight of 480.94 g/mol. Its IUPAC name is (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
PubChem CID170152172
Molecular FormulaC23H27ClF2N4O3
Molecular Weight480.94 g/mol
Exact Mass480.17
IUPAC Name(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC)C1(F)CCN(C)CC1
InChIInChI=1S/C23H27ClF2N4O3/c1-4-23(32,22(26)5-7-29(2)8-6-22)14-9-16-19(17(25)10-14)21(33-3)30(20(16)31)13-18-27-11-15(24)12-28-18/h9-12,21,32H,4-8,13H2,1-3H3/t21-,23?/m1/s1
InChIKeyDSLMTODDYLZWIT-FKHAVUOCSA-N
XLogP3.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one (CID 170152172) is (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC)C1(F)CCN(C)CC1.
What is the InChIKey of (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one?
The InChIKey is DSLMTODDYLZWIT-FKHAVUOCSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3/c1-4-23(32,22(26)5-7-29(2)8-6-22)14-9-16-19(17(25)10-14)21(33-3)30(20(16)31)13-18-27-11-15(24)12-28-18/h9-12,21,32H,4-8,13H2,1-3H3/t21-,23?/m1/s1.
What are the key properties of (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one?
(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one has a molecular weight of 480.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 170152172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).