N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide

C25H20ClFN4O4 — CID 90062079

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-n1cccn1
InChIInChI=1S/C25H20ClFN4O4/c1-34-22-9-7-19(30-24(22)15-4-6-18(27)17(26)12-15)21(32)14-28-25(33)16-5-8-20(23(13-16)35-2)31-11-3-10-29-31/h3-13H,14H2,1-2H3,(H,28,33)
InChIKeyBAXMTCKXCVOPRG-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.36
Rot. Bonds8

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide (PubChem CID 90062079) has the molecular formula C25H20ClFN4O4 and a molecular weight of 494.91 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide
PubChem CID90062079
Molecular FormulaC25H20ClFN4O4
Molecular Weight494.91 g/mol
Exact Mass494.12
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-n1cccn1
InChIInChI=1S/C25H20ClFN4O4/c1-34-22-9-7-19(30-24(22)15-4-6-18(27)17(26)12-15)21(32)14-28-25(33)16-5-8-20(23(13-16)35-2)31-11-3-10-29-31/h3-13H,14H2,1-2H3,(H,28,33)
InChIKeyBAXMTCKXCVOPRG-UHFFFAOYSA-N
XLogP4.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide (CID 90062079) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-n1cccn1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide?
The InChIKey is BAXMTCKXCVOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O4/c1-34-22-9-7-19(30-24(22)15-4-6-18(27)17(26)12-15)21(32)14-28-25(33)16-5-8-20(23(13-16)35-2)31-11-3-10-29-31/h3-13H,14H2,1-2H3,(H,28,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide has a molecular weight of 494.91 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 90062079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).