5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

C23H19ClF2N4O3 — CID 66635742

IUPAC5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESO=C(Nc1ccnnc1)c1cc(Cl)c(C(=O)N2CCC(F)(F)C2)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClF2N4O3/c24-19-10-18(21(31)29-16-6-8-27-28-12-16)20(33-13-15-4-2-1-3-5-15)11-17(19)22(32)30-9-7-23(25,26)14-30/h1-6,8,10-12H,7,9,13-14H2,(H,27,29,31)
InChIKeyHNNRSNAGYWQHNZ-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.44
Rot. Bonds6

About 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (PubChem CID 66635742) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
PubChem CID66635742
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC Name5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESO=C(Nc1ccnnc1)c1cc(Cl)c(C(=O)N2CCC(F)(F)C2)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClF2N4O3/c24-19-10-18(21(31)29-16-6-8-27-28-12-16)20(33-13-15-4-2-1-3-5-15)11-17(19)22(32)30-9-7-23(25,26)14-30/h1-6,8,10-12H,7,9,13-14H2,(H,27,29,31)
InChIKeyHNNRSNAGYWQHNZ-UHFFFAOYSA-N
XLogP4.44
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylmethoxy-N-pyridazin-4-yl-5-pyrrolidin-1-ylbenzamide
CID 155516354
Nav1.8-IN-7
CID 167111969
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide
CID 56967348
2-Chloro-N-[1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-1H-pyrazol-4-yl]-6-fluorobenzamide
CID 56967535
2-[(Phenylmethyl)oxy]-4-(1-piperidinylcarbonyl)-N-4-pyridazinyl-5-(trifluoromethyl)benzamide
CID 66635249
5-Chloro-4-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 66635289
2-[(Phenylmethyl)oxy]-4-(1-piperidinylmethyl)-N-4-pyridazinyl-5-(trifluoromethyl)benzamide
CID 66635622
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide
CID 66928772
N-[1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide
CID 67518335
2-chloro-N-[4-(2-pyrazol-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 70967819
[4-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 118522433
5-chloro-N-(6-chloropyridazin-4-yl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 153631957

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The IUPAC name of 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (CID 66635742) is 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.
What is the SMILES notation for 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The canonical SMILES for 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is O=C(Nc1ccnnc1)c1cc(Cl)c(C(=O)N2CCC(F)(F)C2)cc1OCc1ccccc1.
What is the InChIKey of 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The InChIKey is HNNRSNAGYWQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c24-19-10-18(21(31)29-16-6-8-27-28-12-16)20(33-13-15-4-2-1-3-5-15)11-17(19)22(32)30-9-7-23(25,26)14-30/h1-6,8,10-12H,7,9,13-14H2,(H,27,29,31).
What are the key properties of 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide has a molecular weight of 472.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3-difluoropyrrolidine-1-carbonyl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is sourced from PubChem (CID 66635742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).