2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane

C28H26ClIN8O — CID 158971111

IUPAC2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane
SMILESC.Clc1ccc2ncc(-c3cnn(C4CCCCO4)c3)cc2n1.Ic1ccc2ncc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C16H15ClN4O.C11H7IN4.CH4/c17-15-5-4-13-14(20-15)7-11(8-18-13)12-9-19-21(10-12)16-3-1-2-6-22-16;12-11-2-1-9-10(16-11)3-7(4-13-9)8-5-14-15-6-8;/h4-5,7-10,16H,1-3,6H2;1-6H,(H,14,15);1H4
InChIKeyJNVGDOSGMDZUEV-UHFFFAOYSA-N
MW652.93 g/mol
LogP7.11
Rot. Bonds3

About 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane

2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane (PubChem CID 158971111) has the molecular formula C28H26ClIN8O and a molecular weight of 652.93 g/mol. Its IUPAC name is 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane.

Molecular Properties

Compound Name2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane
PubChem CID158971111
Molecular FormulaC28H26ClIN8O
Molecular Weight652.93 g/mol
Exact Mass652.10
IUPAC Name2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane
SMILESC.Clc1ccc2ncc(-c3cnn(C4CCCCO4)c3)cc2n1.Ic1ccc2ncc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C16H15ClN4O.C11H7IN4.CH4/c17-15-5-4-13-14(20-15)7-11(8-18-13)12-9-19-21(10-12)16-3-1-2-6-22-16;12-11-2-1-9-10(16-11)3-7(4-13-9)8-5-14-15-6-8;/h4-5,7-10,16H,1-3,6H2;1-6H,(H,14,15);1H4
InChIKeyJNVGDOSGMDZUEV-UHFFFAOYSA-N
XLogP7.11
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
CID 146661926
2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
CID 146661995
2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
CID 146662138
2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1,5-naphthyridine
CID 146662236
2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
CID 156389747
2-[3-(5-Chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156903460
2-[2-(5-Chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 157292988
2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;tetramethylsilane
CID 161990078
2-Chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 162003529
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-methyl-1,5-naphthyridine
CID 164041133
5-Chloro-3-[2-(oxan-2-yl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)-7-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,5-b]pyridine
CID 168948394
7-Butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 159978557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane?
The IUPAC name of 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane (CID 158971111) is 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane.
What is the SMILES notation for 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane?
The canonical SMILES for 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane is C.Clc1ccc2ncc(-c3cnn(C4CCCCO4)c3)cc2n1.Ic1ccc2ncc(-c3cn[nH]c3)cc2n1.
What is the InChIKey of 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane?
The InChIKey is JNVGDOSGMDZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O.C11H7IN4.CH4/c17-15-5-4-13-14(20-15)7-11(8-18-13)12-9-19-21(10-12)16-3-1-2-6-22-16;12-11-2-1-9-10(16-11)3-7(4-13-9)8-5-14-15-6-8;/h4-5,7-10,16H,1-3,6H2;1-6H,(H,14,15);1H4.
What are the key properties of 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane?
2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane has a molecular weight of 652.93 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-iodo-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;methane is sourced from PubChem (CID 158971111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).