About [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (PubChem CID 130471546) has the molecular formula C30H39FN6O3
and a molecular weight of 550.68 g/mol. Its IUPAC name is [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone |
|---|
| PubChem CID | 130471546 |
|---|
| Molecular Formula | C30H39FN6O3 |
|---|
| Molecular Weight | 550.68 g/mol |
|---|
| Exact Mass | 550.31 |
|---|
| IUPAC Name | [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone |
|---|
| SMILES | O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1 |
|---|
| InChI | InChI=1S/C30H39FN6O3/c31-24-15-22(16-25(18-24)35-9-7-32-8-10-35)29(38)36-11-13-37(14-12-36)30(39)23-17-27(21-3-1-2-4-21)28(34-19-23)40-26-5-6-33-20-26/h15-19,21,26,32-33H,1-14,20H2/t26-/m0/s1 |
|---|
| InChIKey | XOWZZQDSMPKURX-SANMLTNESA-N |
|---|
| XLogP | 2.63 |
|---|
| TPSA | 90.04 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 550.68 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone 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 [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The IUPAC name of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (CID 130471546) is [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1.
What is the InChIKey of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The InChIKey is XOWZZQDSMPKURX-SANMLTNESA-N. The full InChI is InChI=1S/C30H39FN6O3/c31-24-15-22(16-25(18-24)35-9-7-32-8-10-35)29(38)36-11-13-37(14-12-36)30(39)23-17-27(21-3-1-2-4-21)28(34-19-23)40-26-5-6-33-20-26/h15-19,21,26,32-33H,1-14,20H2/t26-/m0/s1.
What are the key properties of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone has a molecular weight of 550.68 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 130471546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).