1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one

C25H28FN5O — CID 144999572

IUPAC1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4CC(=O)N(Cc5ccccc5)C4)c3)n[nH]c2C1
InChIInChI=1S/C25H28FN5O/c1-25(2)9-8-19-20(13-25)29-30-24(19)17-10-21(26)28-22(11-17)27-18-12-23(32)31(15-18)14-16-6-4-3-5-7-16/h3-7,10-11,18H,8-9,12-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYANZFPAXRLCIBW-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.34
Rot. Bonds5

About 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one

1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 144999572) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
PubChem CID144999572
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4CC(=O)N(Cc5ccccc5)C4)c3)n[nH]c2C1
InChIInChI=1S/C25H28FN5O/c1-25(2)9-8-19-20(13-25)29-30-24(19)17-10-21(26)28-22(11-17)27-18-12-23(32)31(15-18)14-16-6-4-3-5-7-16/h3-7,10-11,18H,8-9,12-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYANZFPAXRLCIBW-UHFFFAOYSA-N
XLogP4.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one (CID 144999572) is 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one is CC1(C)CCc2c(-c3cc(F)nc(NC4CC(=O)N(Cc5ccccc5)C4)c3)n[nH]c2C1.
What is the InChIKey of 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The InChIKey is YANZFPAXRLCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-25(2)9-8-19-20(13-25)29-30-24(19)17-10-21(26)28-22(11-17)27-18-12-23(32)31(15-18)14-16-6-4-3-5-7-16/h3-7,10-11,18H,8-9,12-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 433.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 144999572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).