(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one

C24H21FN4O — CID 170105272

IUPAC(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one
SMILESCN[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H21FN4O/c1-26-21-14-23(30)28(24(21)16-5-3-2-4-6-16)20-11-12-22-17(13-20)15-27-29(22)19-9-7-18(25)8-10-19/h2-13,15,21,24,26H,14H2,1H3/t21-,24+/m0/s1
InChIKeyHJIGPASBCXZCFX-XUZZJYLKSA-N
MW400.46 g/mol
LogP4.23
Rot. Bonds4

About (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one

(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one (PubChem CID 170105272) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one
PubChem CID170105272
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one
SMILESCN[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H21FN4O/c1-26-21-14-23(30)28(24(21)16-5-3-2-4-6-16)20-11-12-22-17(13-20)15-27-29(22)19-9-7-18(25)8-10-19/h2-13,15,21,24,26H,14H2,1H3/t21-,24+/m0/s1
InChIKeyHJIGPASBCXZCFX-XUZZJYLKSA-N
XLogP4.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one (CID 170105272) is (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one is CN[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one?
The InChIKey is HJIGPASBCXZCFX-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-26-21-14-23(30)28(24(21)16-5-3-2-4-6-16)20-11-12-22-17(13-20)15-27-29(22)19-9-7-18(25)8-10-19/h2-13,15,21,24,26H,14H2,1H3/t21-,24+/m0/s1.
What are the key properties of (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one?
(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one has a molecular weight of 400.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 170105272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).