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

C23H23ClF3N5O2 — CID 40790546

IUPAC4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cccc([C@@H](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/t19-/m1/s1
InChIKeyZTTYCHABEIMBPM-LJQANCHMSA-N
MW493.92 g/mol
LogP4.56
Rot. Bonds7

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

4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 40790546) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID40790546
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cccc([C@@H](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/t19-/m1/s1
InChIKeyZTTYCHABEIMBPM-LJQANCHMSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 40790546) is 4-chloro-5-[[(2S)-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-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is COc1cccc([C@@H](CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)N2CCCC2)c1.
What is the InChIKey of 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ZTTYCHABEIMBPM-LJQANCHMSA-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/t19-/m1/s1.
What are the key properties of 4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[(2S)-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-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 40790546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).