(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C37H50FN11O3 — CID 145228870

IUPAC(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC=CN[C@H]1CON(CCOC)C1.Fc1ccccn1.[H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC)c2C)cnc1NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H30N8O.C8H16N2O2.C5H4FN/c1-17-22(29-32(24(17)26-2)20-7-5-4-6-8-20)19-13-18(14-25)23(27-15-19)28-16-21(33)31-11-9-30(3)10-12-31;1-3-9-8-6-10(12-7-8)4-5-11-2;6-5-3-1-2-4-7-5/h4-8,13-15,25-26H,9-12,16H2,1-3H3,(H,27,28);3,8-9H,1,4-7H2,2H3;1-4H/b25-14+;;/t;8-;/m.1./s1
InChIKeyIEFIVQJEKVEJQY-IVDDKDJKSA-N
MW715.88 g/mol
LogP3.67
Rot. Bonds12

About (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 145228870) has the molecular formula C37H50FN11O3 and a molecular weight of 715.88 g/mol. Its IUPAC name is (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID145228870
Molecular FormulaC37H50FN11O3
Molecular Weight715.88 g/mol
Exact Mass715.41
IUPAC Name(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC=CN[C@H]1CON(CCOC)C1.Fc1ccccn1.[H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC)c2C)cnc1NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H30N8O.C8H16N2O2.C5H4FN/c1-17-22(29-32(24(17)26-2)20-7-5-4-6-8-20)19-13-18(14-25)23(27-15-19)28-16-21(33)31-11-9-30(3)10-12-31;1-3-9-8-6-10(12-7-8)4-5-11-2;6-5-3-1-2-4-7-5/h4-8,13-15,25-26H,9-12,16H2,1-3H3,(H,27,28);3,8-9H,1,4-7H2,2H3;1-4H/b25-14+;;/t;8-;/m.1./s1
InChIKeyIEFIVQJEKVEJQY-IVDDKDJKSA-N
XLogP3.67
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone 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 (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 145228870) is (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is C=CN[C@H]1CON(CCOC)C1.Fc1ccccn1.[H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC)c2C)cnc1NCC(=O)N1CCN(C)CC1.
What is the InChIKey of (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IEFIVQJEKVEJQY-IVDDKDJKSA-N. The full InChI is InChI=1S/C24H30N8O.C8H16N2O2.C5H4FN/c1-17-22(29-32(24(17)26-2)20-7-5-4-6-8-20)19-13-18(14-25)23(27-15-19)28-16-21(33)31-11-9-30(3)10-12-31;1-3-9-8-6-10(12-7-8)4-5-11-2;6-5-3-1-2-4-7-5/h4-8,13-15,25-26H,9-12,16H2,1-3H3,(H,27,28);3,8-9H,1,4-7H2,2H3;1-4H/b25-14+;;/t;8-;/m.1./s1.
What are the key properties of (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 715.88 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 145228870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).