propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

C27H30FN5O3 — CID 156538847

IUPACpropan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30FN5O3/c1-16(2)36-27(35)26(19-6-8-20(28)9-7-19)33-15-17(3)32(14-18(33)4)23-12-24(34)31(5)22-11-10-21(13-29)30-25(22)23/h6-12,16-18,26H,14-15H2,1-5H3/t17-,18+,26?/m0/s1
InChIKeyQYEQPBFNJUMOBL-NJNVLPOUSA-N
MW491.57 g/mol
LogP3.54
Rot. Bonds5

About propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (PubChem CID 156538847) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
PubChem CID156538847
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Namepropan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30FN5O3/c1-16(2)36-27(35)26(19-6-8-20(28)9-7-19)33-15-17(3)32(14-18(33)4)23-12-24(34)31(5)22-11-10-21(13-29)30-25(22)23/h6-12,16-18,26H,14-15H2,1-5H3/t17-,18+,26?/m0/s1
InChIKeyQYEQPBFNJUMOBL-NJNVLPOUSA-N
XLogP3.54
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate 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 propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (CID 156538847) is propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is CC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.
What is the InChIKey of propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is QYEQPBFNJUMOBL-NJNVLPOUSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-16(2)36-27(35)26(19-6-8-20(28)9-7-19)33-15-17(3)32(14-18(33)4)23-12-24(34)31(5)22-11-10-21(13-29)30-25(22)23/h6-12,16-18,26H,14-15H2,1-5H3/t17-,18+,26?/m0/s1.
What are the key properties of propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 491.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 156538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).