lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide

C27H24LiN5O4 — CID 176618163

IUPAClithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide
SMILESO=[C-]OCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1.[Li+]
InChIInChI=1S/C27H24N5O4.Li/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22;/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(H,30,34);/q-1;+1
InChIKeyXBZXODIASRSHQL-UHFFFAOYSA-N
MW489.46 g/mol
LogP0.63
Rot. Bonds8

About lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide

lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide (PubChem CID 176618163) has the molecular formula C27H24LiN5O4 and a molecular weight of 489.46 g/mol. Its IUPAC name is lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Namelithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide
PubChem CID176618163
Molecular FormulaC27H24LiN5O4
Molecular Weight489.46 g/mol
Exact Mass489.20
IUPAC Namelithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide
SMILESO=[C-]OCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1.[Li+]
InChIInChI=1S/C27H24N5O4.Li/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22;/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(H,30,34);/q-1;+1
InChIKeyXBZXODIASRSHQL-UHFFFAOYSA-N
XLogP0.63
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide with MolForge

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Related Compounds

[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate
CID 176618164
4-(4-ethyl-2-pyridinyl)-N-(oxan-4-yl)benzamide
CID 167003948
2-[4-(cyclopropylcarbamoyl)phenyl]-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 117088266
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
N-cyclohexyl-4-(4-methyl-2-pyridinyl)benzamide
CID 59672894
4-[3-[4-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]propyl]morpholine
CID 141095123
N-[1-[4-[4-(3-imino-3-pyridin-2-ylprop-1-en-2-yl)-2-pyridinyl]phenyl]ethenyl]oxan-4-amine
CID 174245165
N-(oxan-4-yl)-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353695
N-[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]oxane-4-carboxamide
CID 11626023
4-(3-methoxy-2-pyridinyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 126447092
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
N-(oxan-4-yl)-5-[(3-pyridin-2-yl-1,2-oxazol-4-yl)methoxy]pyrazine-2-carboxamide
CID 46937846

Frequently Asked Questions

What is the IUPAC name of lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide?
The IUPAC name of lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide (CID 176618163) is lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide?
The canonical SMILES for lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide is O=[C-]OCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1.[Li+].
What is the InChIKey of lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide?
The InChIKey is XBZXODIASRSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N5O4.Li/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22;/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(H,30,34);/q-1;+1.
What are the key properties of lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide?
lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide has a molecular weight of 489.46 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 176618163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).