7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one

C54H58Cl3FN12O5 — CID 158570037

About 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one

7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one (PubChem CID 158570037) has the molecular formula C54H58Cl3FN12O5 and a molecular weight of 1080.49 g/mol. Its IUPAC name is 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one
• PubChem CID: 158570037
• Molecular Formula: C54H58Cl3FN12O5
• Molecular Weight: 1080.49 g/mol
• Exact Mass: 1078.37
• IUPAC Name: 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCNCC1.CC(C)c1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(O)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C27H28Cl2N6O2.C20H18ClFN4O2.C7H12N2O/c1-6-21(36)33-9-11-34(12-10-33)23-18-13-20(28)25(29)32-26(18)35(27(37)19(23)14-30)24-17(15(2)3)7-8-31-22(24)16(4)5;1-9(2)11-5-6-24-15(10(3)4)16(11)26-19-12(7-14(22)18(21)25-19)17(27)13(8-23)20(26)28;1-2-7(10)9-5-3-8-4-6-9/h6-8,13,15-16H,1,9-12H2,2-5H3;5-7,9-10,27H,1-4H3;2,8H,1,3-6H2
• InChIKey: HRYSRUTZNBIRES-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 219.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.49
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one?

The IUPAC name of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one (CID 158570037) is 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one.

What is the SMILES notation for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one?

The canonical SMILES for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCNCC1.CC(C)c1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(O)c2cc(F)c(Cl)nc21.

What is the InChIKey of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one?

The InChIKey is HRYSRUTZNBIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2.C20H18ClFN4O2.C7H12N2O/c1-6-21(36)33-9-11-34(12-10-33)23-18-13-20(28)25(29)32-26(18)35(27(37)19(23)14-30)24-17(15(2)3)7-8-31-22(24)16(4)5;1-9(2)11-5-6-24-15(10(3)4)16(11)26-19-12(7-14(22)18(21)25-19)17(27)13(8-23)20(26)28;1-2-7(10)9-5-3-8-4-6-9/h6-8,13,15-16H,1,9-12H2,2-5H3;5-7,9-10,27H,1-4H3;2,8H,1,3-6H2.

What are the key properties of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one?

7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 1080.49 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile;1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 158570037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).