(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide

C27H26Cl2FN3O4 — CID 135282097

IUPAC(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
SMILESC[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O
InChIInChI=1S/C27H26Cl2FN3O4/c1-15(24(31)34)14-37-27(16-4-6-18(28)7-5-16)23-21(10-17(11-22(23)30)26(2,3)36)25(35)33(27)13-20-9-8-19(29)12-32-20/h4-12,15,36H,13-14H2,1-3H3,(H2,31,34)/t15-,27+/m0/s1
InChIKeyBQIHMGXSJXBAHX-KUNJGFBQSA-N
MW546.43 g/mol
LogP4.75
Rot. Bonds8

About (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide

(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide (PubChem CID 135282097) has the molecular formula C27H26Cl2FN3O4 and a molecular weight of 546.43 g/mol. Its IUPAC name is (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
PubChem CID135282097
Molecular FormulaC27H26Cl2FN3O4
Molecular Weight546.43 g/mol
Exact Mass545.13
IUPAC Name(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
SMILESC[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O
InChIInChI=1S/C27H26Cl2FN3O4/c1-15(24(31)34)14-37-27(16-4-6-18(28)7-5-16)23-21(10-17(11-22(23)30)26(2,3)36)25(35)33(27)13-20-9-8-19(29)12-32-20/h4-12,15,36H,13-14H2,1-3H3,(H2,31,34)/t15-,27+/m0/s1
InChIKeyBQIHMGXSJXBAHX-KUNJGFBQSA-N
XLogP4.75
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?
The IUPAC name of (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide (CID 135282097) is (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide is C[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O.
What is the InChIKey of (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?
The InChIKey is BQIHMGXSJXBAHX-KUNJGFBQSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O4/c1-15(24(31)34)14-37-27(16-4-6-18(28)7-5-16)23-21(10-17(11-22(23)30)26(2,3)36)25(35)33(27)13-20-9-8-19(29)12-32-20/h4-12,15,36H,13-14H2,1-3H3,(H2,31,34)/t15-,27+/m0/s1.
What are the key properties of (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?
(2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide has a molecular weight of 546.43 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxy-2-methylpropanamide is sourced from PubChem (CID 135282097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).