N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide

C22H14ClN5O2 — CID 87236301

IUPACN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)cc2Cl)ccn1
InChIInChI=1S/C22H14ClN5O2/c23-20-12-16(3-6-22(20)30-19-7-9-25-17(11-19)13-24)27-28(14-29)18-4-5-21-15(10-18)2-1-8-26-21/h1-12,14,27H
InChIKeyLMYDQNWABGZIGT-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.94
Rot. Bonds6

About N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide

N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide (PubChem CID 87236301) has the molecular formula C22H14ClN5O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide
PubChem CID87236301
Molecular FormulaC22H14ClN5O2
Molecular Weight415.84 g/mol
Exact Mass415.08
IUPAC NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)cc2Cl)ccn1
InChIInChI=1S/C22H14ClN5O2/c23-20-12-16(3-6-22(20)30-19-7-9-25-17(11-19)13-24)27-28(14-29)18-4-5-21-15(10-18)2-1-8-26-21/h1-12,14,27H
InChIKeyLMYDQNWABGZIGT-UHFFFAOYSA-N
XLogP4.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide?
The IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide (CID 87236301) is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide.
What is the SMILES notation for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide?
The canonical SMILES for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide is N#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)cc2Cl)ccn1.
What is the InChIKey of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide?
The InChIKey is LMYDQNWABGZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O2/c23-20-12-16(3-6-22(20)30-19-7-9-25-17(11-19)13-24)27-28(14-29)18-4-5-21-15(10-18)2-1-8-26-21/h1-12,14,27H.
What are the key properties of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide?
N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide has a molecular weight of 415.84 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-quinolin-6-ylformamide is sourced from PubChem (CID 87236301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).