(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C23H28FN5O — CID 128992688

IUPAC(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc([C@H]2[C@H](CNCc3cc(F)cc4cccnc34)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C23H28FN5O/c1-23(2,3)29-20(30)10-17(22(29)18-13-27-28(4)14-18)12-25-11-16-9-19(24)8-15-6-5-7-26-21(15)16/h5-9,13-14,17,22,25H,10-12H2,1-4H3/t17-,22+/m0/s1
InChIKeyYZZFWLYWOLGNGL-HTAPYJJXSA-N
MW409.51 g/mol
LogP3.59
Rot. Bonds5

About (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128992688) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128992688
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc([C@H]2[C@H](CNCc3cc(F)cc4cccnc34)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C23H28FN5O/c1-23(2,3)29-20(30)10-17(22(29)18-13-27-28(4)14-18)12-25-11-16-9-19(24)8-15-6-5-7-26-21(15)16/h5-9,13-14,17,22,25H,10-12H2,1-4H3/t17-,22+/m0/s1
InChIKeyYZZFWLYWOLGNGL-HTAPYJJXSA-N
XLogP3.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 128992688) is (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cn1cc([C@H]2[C@H](CNCc3cc(F)cc4cccnc34)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is YZZFWLYWOLGNGL-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-23(2,3)29-20(30)10-17(22(29)18-13-27-28(4)14-18)12-25-11-16-9-19(24)8-15-6-5-7-26-21(15)16/h5-9,13-14,17,22,25H,10-12H2,1-4H3/t17-,22+/m0/s1.
What are the key properties of (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128992688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).