N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide

C28H31N5O3 — CID 135217272

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide
SMILESCC1=NN2C(=C(N=C2C(=C1)N3CC[C@H](C3)NC(=O)CC4=CC=CC=C4)C)C5=CC(=C(C=C5)OC)OC
InChIInChI=1S/C28H31N5O3/c1-18-14-23(32-13-12-22(17-32)30-26(34)15-20-8-6-5-7-9-20)28-29-19(2)27(33(28)31-18)21-10-11-24(35-3)25(16-21)36-4/h5-11,14,16,22H,12-13,15,17H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyKIMPSXRLSAAZGI-JOCHJYFZSA-N
MW485.60 g/mol
LogP4.00
Rot. Bonds7

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide (PubChem CID 135217272) has the molecular formula C28H31N5O3 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide
PubChem CID135217272
Molecular FormulaC28H31N5O3
Molecular Weight485.60 g/mol
Exact Mass485.24
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide
SMILESCC1=NN2C(=C(N=C2C(=C1)N3CC[C@H](C3)NC(=O)CC4=CC=CC=C4)C)C5=CC(=C(C=C5)OC)OC
InChIInChI=1S/C28H31N5O3/c1-18-14-23(32-13-12-22(17-32)30-26(34)15-20-8-6-5-7-9-20)28-29-19(2)27(33(28)31-18)21-10-11-24(35-3)25(16-21)36-4/h5-11,14,16,22H,12-13,15,17H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyKIMPSXRLSAAZGI-JOCHJYFZSA-N
XLogP4.00
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity734

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 44454671
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294
N,N-diethyl-2-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731295
N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731296
N,N-diethyl-2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731297
2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731301
2-[5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
CID 127048799
3,4-dimethoxy-N-(3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)benzamide
CID 7217791

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide (CID 135217272) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide is CC1=NN2C(=C(N=C2C(=C1)N3CC[C@H](C3)NC(=O)CC4=CC=CC=C4)C)C5=CC(=C(C=C5)OC)OC.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide?
The InChIKey is KIMPSXRLSAAZGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-14-23(32-13-12-22(17-32)30-26(34)15-20-8-6-5-7-9-20)28-29-19(2)27(33(28)31-18)21-10-11-24(35-3)25(16-21)36-4/h5-11,14,16,22H,12-13,15,17H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide has a molecular weight of 485.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 135217272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).