2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one

C27H22FN5O2 — CID 145000391

IUPAC2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](C)N2Cc3cc(-c4n[nH]c5cc(-c6cn[nH]c6)ccc45)ccc3C2=O)cc1F
InChIInChI=1S/C27H22FN5O2/c1-15(16-5-8-25(35-2)23(28)10-16)33-14-19-9-18(4-6-21(19)27(33)34)26-22-7-3-17(11-24(22)31-32-26)20-12-29-30-13-20/h3-13,15H,14H2,1-2H3,(H,29,30)(H,31,32)/t15-/m1/s1
InChIKeyDHNCPKPIEOJZGN-OAHLLOKOSA-N
MW467.50 g/mol
LogP5.48
Rot. Bonds5

About 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one

2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one (PubChem CID 145000391) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one
PubChem CID145000391
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](C)N2Cc3cc(-c4n[nH]c5cc(-c6cn[nH]c6)ccc45)ccc3C2=O)cc1F
InChIInChI=1S/C27H22FN5O2/c1-15(16-5-8-25(35-2)23(28)10-16)33-14-19-9-18(4-6-21(19)27(33)34)26-22-7-3-17(11-24(22)31-32-26)20-12-29-30-13-20/h3-13,15H,14H2,1-2H3,(H,29,30)(H,31,32)/t15-/m1/s1
InChIKeyDHNCPKPIEOJZGN-OAHLLOKOSA-N
XLogP5.48
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one (CID 145000391) is 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one is COc1ccc([C@@H](C)N2Cc3cc(-c4n[nH]c5cc(-c6cn[nH]c6)ccc45)ccc3C2=O)cc1F.
What is the InChIKey of 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one?
The InChIKey is DHNCPKPIEOJZGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-15(16-5-8-25(35-2)23(28)10-16)33-14-19-9-18(4-6-21(19)27(33)34)26-22-7-3-17(11-24(22)31-32-26)20-12-29-30-13-20/h3-13,15H,14H2,1-2H3,(H,29,30)(H,31,32)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one?
2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one has a molecular weight of 467.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 145000391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).