(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one

C27H26Cl2FN3O3 — CID 135282507

IUPAC(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(N)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2FN3O3/c1-25(2,35)17-11-21-23(22(30)12-17)27(36-15-26(31)9-10-26,16-3-5-18(28)6-4-16)33(24(21)34)14-20-8-7-19(29)13-32-20/h3-8,11-13,35H,9-10,14-15,31H2,1-2H3/t27-/m1/s1
InChIKeyZTWLWISKQGJFCE-HHHXNRCGSA-N
MW530.43 g/mol
LogP5.12
Rot. Bonds7

About (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one

(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135282507) has the molecular formula C27H26Cl2FN3O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID135282507
Molecular FormulaC27H26Cl2FN3O3
Molecular Weight530.43 g/mol
Exact Mass529.13
IUPAC Name(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(N)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2FN3O3/c1-25(2,35)17-11-21-23(22(30)12-17)27(36-15-26(31)9-10-26,16-3-5-18(28)6-4-16)33(24(21)34)14-20-8-7-19(29)13-32-20/h3-8,11-13,35H,9-10,14-15,31H2,1-2H3/t27-/m1/s1
InChIKeyZTWLWISKQGJFCE-HHHXNRCGSA-N
XLogP5.12
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135282507) is (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(N)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is ZTWLWISKQGJFCE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O3/c1-25(2,35)17-11-21-23(22(30)12-17)27(36-15-26(31)9-10-26,16-3-5-18(28)6-4-16)33(24(21)34)14-20-8-7-19(29)13-32-20/h3-8,11-13,35H,9-10,14-15,31H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
(3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 530.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-aminocyclopropyl)methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135282507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).