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

C24H22Cl2FN3O2 — CID 67317855

IUPAC(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one
SMILESO=C1[C@H](Cc2c(Cl)cc(Oc3ccc(F)cc3)cc2Cl)CCN1[C@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C24H22Cl2FN3O2/c25-21-11-19(32-18-4-1-16(27)2-5-18)12-22(26)20(21)10-14-7-8-30(24(14)31)17-3-6-23-15(9-17)13-28-29-23/h1-2,4-5,11-14,17H,3,6-10H2,(H,28,29)/t14-,17-/m0/s1
InChIKeyHYEXGWDQTFAQNT-YOEHRIQHSA-N
MW474.36 g/mol
LogP5.60
Rot. Bonds5

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

(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one (PubChem CID 67317855) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one
PubChem CID67317855
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one
SMILESO=C1[C@H](Cc2c(Cl)cc(Oc3ccc(F)cc3)cc2Cl)CCN1[C@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C24H22Cl2FN3O2/c25-21-11-19(32-18-4-1-16(27)2-5-18)12-22(26)20(21)10-14-7-8-30(24(14)31)17-3-6-23-15(9-17)13-28-29-23/h1-2,4-5,11-14,17H,3,6-10H2,(H,28,29)/t14-,17-/m0/s1
InChIKeyHYEXGWDQTFAQNT-YOEHRIQHSA-N
XLogP5.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one (CID 67317855) is (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one is O=C1[C@H](Cc2c(Cl)cc(Oc3ccc(F)cc3)cc2Cl)CCN1[C@H]1CCc2[nH]ncc2C1.
What is the InChIKey of (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one?
The InChIKey is HYEXGWDQTFAQNT-YOEHRIQHSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c25-21-11-19(32-18-4-1-16(27)2-5-18)12-22(26)20(21)10-14-7-8-30(24(14)31)17-3-6-23-15(9-17)13-28-29-23/h1-2,4-5,11-14,17H,3,6-10H2,(H,28,29)/t14-,17-/m0/s1.
What are the key properties of (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one?
(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one has a molecular weight of 474.36 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 67317855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).