4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C23H23ClF3N5O2 — CID 17437398

IUPAC4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cccc(C(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)N2CCCC2)c1
InChIInChI=1S/C23H23ClF3N5O2/c1-34-17-6-4-5-15(11-17)19(31-9-2-3-10-31)14-28-18-13-30-32(22(33)21(18)24)20-8-7-16(12-29-20)23(25,26)27/h4-8,11-13,19,28H,2-3,9-10,14H2,1H3
InChIKeyZTTYCHABEIMBPM-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.56
Rot. Bonds7

About 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 17437398) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID17437398
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cccc(C(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)N2CCCC2)c1
InChIInChI=1S/C23H23ClF3N5O2/c1-34-17-6-4-5-15(11-17)19(31-9-2-3-10-31)14-28-18-13-30-32(22(33)21(18)24)20-8-7-16(12-29-20)23(25,26)27/h4-8,11-13,19,28H,2-3,9-10,14H2,1H3
InChIKeyZTTYCHABEIMBPM-UHFFFAOYSA-N
XLogP4.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-bis(1-methylethyl)-3-(1,2-dihydro)pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea hydrochloride
CID 73755234
2-[3-(3-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137637770
2-oxo-N-[1-[3-(trifluoromethoxy)phenyl]propyl]-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949037
5-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 16294463
4-Chloro-5-(2-ethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17568360
4-Chloro-5-(3,5-dimethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17570296
4-Chloro-5-(2,3-dimethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17570299
2-(3-(3-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(pyridin-2-yl)acetamide
CID 51043135
2-[3-(3-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11337884
2-[3-(4-Fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11749787
1-[4-(3-Methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22106219
N-butyl-2-[1-ethyl-2-oxo-6-[3-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 44621126

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 17437398) is 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is COc1cccc(C(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)N2CCCC2)c1.
What is the InChIKey of 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ZTTYCHABEIMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-34-17-6-4-5-15(11-17)19(31-9-2-3-10-31)14-28-18-13-30-32(22(33)21(18)24)20-8-7-16(12-29-20)23(25,26)27/h4-8,11-13,19,28H,2-3,9-10,14H2,1H3.
What are the key properties of 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 493.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 17437398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).