2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide

C29H33F2N5O3 — CID 142400724

IUPAC2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](CNC(=O)C(F)(F)C5C=CC=CC5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H33F2N5O3/c1-18-14-23(27-33-19(2)26(36(27)34-18)21-10-11-24(38-3)25(15-21)39-4)35-13-12-20(17-35)16-32-28(37)29(30,31)22-8-6-5-7-9-22/h5-8,10-11,14-15,20,22H,9,12-13,16-17H2,1-4H3,(H,32,37)/t20-,22?/m0/s1
InChIKeyKINNKAVRQBKARE-AIBWNMTMSA-N
MW537.61 g/mol
LogP4.74
Rot. Bonds8

About 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide

2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide (PubChem CID 142400724) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide
PubChem CID142400724
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](CNC(=O)C(F)(F)C5C=CC=CC5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H33F2N5O3/c1-18-14-23(27-33-19(2)26(36(27)34-18)21-10-11-24(38-3)25(15-21)39-4)35-13-12-20(17-35)16-32-28(37)29(30,31)22-8-6-5-7-9-22/h5-8,10-11,14-15,20,22H,9,12-13,16-17H2,1-4H3,(H,32,37)/t20-,22?/m0/s1
InChIKeyKINNKAVRQBKARE-AIBWNMTMSA-N
XLogP4.74
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
N,N-diethyl-2-[2-(4-methoxyphenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197007
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1241324
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109
3-(3,4-dimethoxyphenyl)-N-methyl-6-imidazo[1,2-b]pyridazinamine
CID 46948099

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide (CID 142400724) is 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](CNC(=O)C(F)(F)C5C=CC=CC5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is KINNKAVRQBKARE-AIBWNMTMSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-18-14-23(27-33-19(2)26(36(27)34-18)21-10-11-24(38-3)25(15-21)39-4)35-13-12-20(17-35)16-32-28(37)29(30,31)22-8-6-5-7-9-22/h5-8,10-11,14-15,20,22H,9,12-13,16-17H2,1-4H3,(H,32,37)/t20-,22?/m0/s1.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide?
2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 537.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-N-[[(3S)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 142400724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).