N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide

C21H15ClN6O2 — CID 87236296

IUPACN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide
SMILESCn1ncc2cc(N(C=O)Nc3ccc(Oc4ccnc(C#N)c4)c(Cl)c3)ccc21
InChIInChI=1S/C21H15ClN6O2/c1-27-20-4-3-17(8-14(20)12-25-27)28(13-29)26-15-2-5-21(19(22)10-15)30-18-6-7-24-16(9-18)11-23/h2-10,12-13,26H,1H3
InChIKeySAGWXIAWPFLUGJ-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.28
Rot. Bonds6

About N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide

N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide (PubChem CID 87236296) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide
PubChem CID87236296
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide
SMILESCn1ncc2cc(N(C=O)Nc3ccc(Oc4ccnc(C#N)c4)c(Cl)c3)ccc21
InChIInChI=1S/C21H15ClN6O2/c1-27-20-4-3-17(8-14(20)12-25-27)28(13-29)26-15-2-5-21(19(22)10-15)30-18-6-7-24-16(9-18)11-23/h2-10,12-13,26H,1H3
InChIKeySAGWXIAWPFLUGJ-UHFFFAOYSA-N
XLogP4.28
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide?
The IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide (CID 87236296) is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide.
What is the SMILES notation for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide?
The canonical SMILES for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide is Cn1ncc2cc(N(C=O)Nc3ccc(Oc4ccnc(C#N)c4)c(Cl)c3)ccc21.
What is the InChIKey of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide?
The InChIKey is SAGWXIAWPFLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c1-27-20-4-3-17(8-14(20)12-25-27)28(13-29)26-15-2-5-21(19(22)10-15)30-18-6-7-24-16(9-18)11-23/h2-10,12-13,26H,1H3.
What are the key properties of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide?
N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide has a molecular weight of 418.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide is sourced from PubChem (CID 87236296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).