ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

C30H27N5O3 — CID 144706350

IUPACethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)CC)c4)ccn3n2)c1
InChIInChI=1S/C30H27N5O3/c1-3-28(36)23-12-21(16-31-18-23)25-10-11-35-29(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)38-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3
InChIKeyOFKTXORWJNJEGB-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.84
Rot. Bonds9

About ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (PubChem CID 144706350) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
PubChem CID144706350
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Nameethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)CC)c4)ccn3n2)c1
InChIInChI=1S/C30H27N5O3/c1-3-28(36)23-12-21(16-31-18-23)25-10-11-35-29(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)38-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3
InChIKeyOFKTXORWJNJEGB-UHFFFAOYSA-N
XLogP5.84
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927732
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(methoxymethyl)phenyl) amino)nicotinamide
CID 138704091
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-(methoxymethyl)pyridin-3-yl)amino)nicotinamide
CID 138704535
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-((7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704701
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 156021830
Ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791616
ethyl 4-(4-benzoylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791617
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927947

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (CID 144706350) is ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)CC)c4)ccn3n2)c1.
What is the InChIKey of ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The InChIKey is OFKTXORWJNJEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-3-28(36)23-12-21(16-31-18-23)25-10-11-35-29(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)38-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3.
What are the key properties of ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(benzylamino)-5-(5-propanoyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 144706350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).