(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one

C24H22Cl2FN3O2 — CID 68881492

IUPAC(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
SMILESO=C1N[C@H](C2CCc3[nH]ncc3C2)C[C@H]1Cc1c(Cl)cc(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H22Cl2FN3O2/c25-20-10-18(32-17-4-2-16(27)3-5-17)11-21(26)19(20)8-14-9-23(29-24(14)31)13-1-6-22-15(7-13)12-28-30-22/h2-5,10-14,23H,1,6-9H2,(H,28,30)(H,29,31)/t13?,14-,23+/m1/s1
InChIKeyINQSIMADIXKXLL-OYUUFYGXSA-N
MW474.36 g/mol
LogP5.50
Rot. Bonds5

About (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one

(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one (PubChem CID 68881492) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
PubChem CID68881492
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
SMILESO=C1N[C@H](C2CCc3[nH]ncc3C2)C[C@H]1Cc1c(Cl)cc(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H22Cl2FN3O2/c25-20-10-18(32-17-4-2-16(27)3-5-17)11-21(26)19(20)8-14-9-23(29-24(14)31)13-1-6-22-15(7-13)12-28-30-22/h2-5,10-14,23H,1,6-9H2,(H,28,30)(H,29,31)/t13?,14-,23+/m1/s1
InChIKeyINQSIMADIXKXLL-OYUUFYGXSA-N
XLogP5.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one (CID 68881492) is (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one is O=C1N[C@H](C2CCc3[nH]ncc3C2)C[C@H]1Cc1c(Cl)cc(Oc2ccc(F)cc2)cc1Cl.
What is the InChIKey of (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one?
The InChIKey is INQSIMADIXKXLL-OYUUFYGXSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c25-20-10-18(32-17-4-2-16(27)3-5-17)11-21(26)19(20)8-14-9-23(29-24(14)31)13-1-6-22-15(7-13)12-28-30-22/h2-5,10-14,23H,1,6-9H2,(H,28,30)(H,29,31)/t13?,14-,23+/m1/s1.
What are the key properties of (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one?
(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one has a molecular weight of 474.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 68881492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).