N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide

C28H21ClN6O2 — CID 86582739

IUPACN-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide
SMILESCc1nn(-c2ccc3ccccc3n2)c(NCc2cc(Cl)c(O)c(NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C28H21ClN6O2/c1-17-21(15-30)27(35(34-17)25-12-11-19-7-5-6-10-23(19)32-25)31-16-18-13-22(29)26(36)24(14-18)33-28(37)20-8-3-2-4-9-20/h2-14,31,36H,16H2,1H3,(H,33,37)
InChIKeyNFKQJMUEXJDNDQ-UHFFFAOYSA-N
MW508.97 g/mol
LogP5.82
Rot. Bonds6

About N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide

N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide (PubChem CID 86582739) has the molecular formula C28H21ClN6O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide
PubChem CID86582739
Molecular FormulaC28H21ClN6O2
Molecular Weight508.97 g/mol
Exact Mass508.14
IUPAC NameN-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide
SMILESCc1nn(-c2ccc3ccccc3n2)c(NCc2cc(Cl)c(O)c(NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C28H21ClN6O2/c1-17-21(15-30)27(35(34-17)25-12-11-19-7-5-6-10-23(19)32-25)31-16-18-13-22(29)26(36)24(14-18)33-28(37)20-8-3-2-4-9-20/h2-14,31,36H,16H2,1H3,(H,33,37)
InChIKeyNFKQJMUEXJDNDQ-UHFFFAOYSA-N
XLogP5.82
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide?
The IUPAC name of N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide (CID 86582739) is N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide is Cc1nn(-c2ccc3ccccc3n2)c(NCc2cc(Cl)c(O)c(NC(=O)c3ccccc3)c2)c1C#N.
What is the InChIKey of N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide?
The InChIKey is NFKQJMUEXJDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O2/c1-17-21(15-30)27(35(34-17)25-12-11-19-7-5-6-10-23(19)32-25)31-16-18-13-22(29)26(36)24(14-18)33-28(37)20-8-3-2-4-9-20/h2-14,31,36H,16H2,1H3,(H,33,37).
What are the key properties of N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide?
N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide has a molecular weight of 508.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[(4-cyano-3-methyl-1-quinolin-2-ylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 86582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).