2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide

C27H20ClFN4O2 — CID 11488657

IUPAC2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide
SMILESCn1nc(-c2ccc(F)cc2)c(COc2ccccc2C(=O)Nc2cnc3ccccc3c2)c1Cl
InChIInChI=1S/C27H20ClFN4O2/c1-33-26(28)22(25(32-33)17-10-12-19(29)13-11-17)16-35-24-9-5-3-7-21(24)27(34)31-20-14-18-6-2-4-8-23(18)30-15-20/h2-15H,16H2,1H3,(H,31,34)
InChIKeyPXIAXCOPQMGJGG-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.26
Rot. Bonds6

About 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide

2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide (PubChem CID 11488657) has the molecular formula C27H20ClFN4O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide
PubChem CID11488657
Molecular FormulaC27H20ClFN4O2
Molecular Weight486.93 g/mol
Exact Mass486.13
IUPAC Name2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide
SMILESCn1nc(-c2ccc(F)cc2)c(COc2ccccc2C(=O)Nc2cnc3ccccc3c2)c1Cl
InChIInChI=1S/C27H20ClFN4O2/c1-33-26(28)22(25(32-33)17-10-12-19(29)13-11-17)16-35-24-9-5-3-7-21(24)27(34)31-20-14-18-6-2-4-8-23(18)30-15-20/h2-15H,16H2,1H3,(H,31,34)
InChIKeyPXIAXCOPQMGJGG-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide?
The IUPAC name of 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide (CID 11488657) is 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide.
What is the SMILES notation for 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide?
The canonical SMILES for 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide is Cn1nc(-c2ccc(F)cc2)c(COc2ccccc2C(=O)Nc2cnc3ccccc3c2)c1Cl.
What is the InChIKey of 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide?
The InChIKey is PXIAXCOPQMGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O2/c1-33-26(28)22(25(32-33)17-10-12-19(29)13-11-17)16-35-24-9-5-3-7-21(24)27(34)31-20-14-18-6-2-4-8-23(18)30-15-20/h2-15H,16H2,1H3,(H,31,34).
What are the key properties of 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide?
2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide has a molecular weight of 486.93 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methoxy]-N-quinolin-3-ylbenzamide is sourced from PubChem (CID 11488657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).