[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate

C27H21Cl2FN4O5 — CID 172842645

IUPAC[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate
SMILESNc1ccc(C(=O)COC(=O)C2CN3C(=O)CC4(CC4)C3C3=C2C2=CC(=O)C=C(F)C2=C(Cl)/C=N\C3)c(Cl)n1
InChIInChI=1S/C27H21Cl2FN4O5/c28-17-9-32-8-15-22(14-5-12(35)6-18(30)23(14)17)16(10-34-21(37)7-27(3-4-27)24(15)34)26(38)39-11-19(36)13-1-2-20(31)33-25(13)29/h1-2,5-6,9,16,24H,3-4,7-8,10-11H2,(H2,31,33)/b23-17?,32-9-
InChIKeyWZRLAEGYFMCXNE-QFRBWXBZSA-N
MW571.39 g/mol
LogP3.29
Rot. Bonds4

About [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate

[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate (PubChem CID 172842645) has the molecular formula C27H21Cl2FN4O5 and a molecular weight of 571.39 g/mol. Its IUPAC name is [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate.

Molecular Properties

Compound Name[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate
PubChem CID172842645
Molecular FormulaC27H21Cl2FN4O5
Molecular Weight571.39 g/mol
Exact Mass570.09
IUPAC Name[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate
SMILESNc1ccc(C(=O)COC(=O)C2CN3C(=O)CC4(CC4)C3C3=C2C2=CC(=O)C=C(F)C2=C(Cl)/C=N\C3)c(Cl)n1
InChIInChI=1S/C27H21Cl2FN4O5/c28-17-9-32-8-15-22(14-5-12(35)6-18(30)23(14)17)16(10-34-21(37)7-27(3-4-27)24(15)34)26(38)39-11-19(36)13-1-2-20(31)33-25(13)29/h1-2,5-6,9,16,24H,3-4,7-8,10-11H2,(H2,31,33)/b23-17?,32-9-
InChIKeyWZRLAEGYFMCXNE-QFRBWXBZSA-N
XLogP3.29
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate?
The IUPAC name of [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate (CID 172842645) is [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate.
What is the SMILES notation for [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate?
The canonical SMILES for [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate is Nc1ccc(C(=O)COC(=O)C2CN3C(=O)CC4(CC4)C3C3=C2C2=CC(=O)C=C(F)C2=C(Cl)/C=N\C3)c(Cl)n1.
What is the InChIKey of [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate?
The InChIKey is WZRLAEGYFMCXNE-QFRBWXBZSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O5/c28-17-9-32-8-15-22(14-5-12(35)6-18(30)23(14)17)16(10-34-21(37)7-27(3-4-27)24(15)34)26(38)39-11-19(36)13-1-2-20(31)33-25(13)29/h1-2,5-6,9,16,24H,3-4,7-8,10-11H2,(H2,31,33)/b23-17?,32-9-.
What are the key properties of [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate?
[2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate has a molecular weight of 571.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2-chloro-3-pyridinyl)-2-oxoethyl] 8-chloro-6-fluoro-4,16-dioxospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2,5,7,9-pentaene-14,1'-cyclopropane]-19-carboxylate is sourced from PubChem (CID 172842645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).