N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide

C22H17ClN4O2 — CID 87236186

IUPACN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)CCC4)c(Cl)c2)ccn1
InChIInChI=1S/C22H17ClN4O2/c23-21-12-19(29-20-8-9-25-17(11-20)13-24)6-7-22(21)26-27(14-28)18-5-4-15-2-1-3-16(15)10-18/h4-12,14,26H,1-3H2
InChIKeyPOKHTABCGFBHFH-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.88
Rot. Bonds6

About N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide

N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide (PubChem CID 87236186) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide
PubChem CID87236186
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC NameN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)CCC4)c(Cl)c2)ccn1
InChIInChI=1S/C22H17ClN4O2/c23-21-12-19(29-20-8-9-25-17(11-20)13-24)6-7-22(21)26-27(14-28)18-5-4-15-2-1-3-16(15)10-18/h4-12,14,26H,1-3H2
InChIKeyPOKHTABCGFBHFH-UHFFFAOYSA-N
XLogP4.88
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide?
The IUPAC name of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide (CID 87236186) is N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide.
What is the SMILES notation for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide?
The canonical SMILES for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide is N#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)CCC4)c(Cl)c2)ccn1.
What is the InChIKey of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide?
The InChIKey is POKHTABCGFBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-21-12-19(29-20-8-9-25-17(11-20)13-24)6-7-22(21)26-27(14-28)18-5-4-15-2-1-3-16(15)10-18/h4-12,14,26H,1-3H2.
What are the key properties of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide?
N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide has a molecular weight of 404.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,3-dihydro-1H-inden-5-yl)formamide is sourced from PubChem (CID 87236186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).