benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C31H35N7O5 — CID 77465483

IUPACbenzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C31H35N7O5/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39)
InChIKeyXLFODLZIJMQFDM-UHFFFAOYSA-N
MW585.67 g/mol
LogP3.22
Rot. Bonds11

About benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 77465483) has the molecular formula C31H35N7O5 and a molecular weight of 585.67 g/mol. Its IUPAC name is benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID77465483
Molecular FormulaC31H35N7O5
Molecular Weight585.67 g/mol
Exact Mass585.27
IUPAC Namebenzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C31H35N7O5/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39)
InChIKeyXLFODLZIJMQFDM-UHFFFAOYSA-N
XLogP3.22
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-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
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927732
N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1-methylpyrazol-4-yl)indole-3-carboxamide
CID 89927890
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyridazin-4-ylindole-3-carboxamide
CID 126842506
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081
(R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl 1-methyl-1H-indole-3-carboxylate
CID 44180167
(R)-(4-(4-methylbenzyl)-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl 1-methyl-1H-indole-3-carboxylate
CID 45486086
4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155532724
4-(((3R,4R)-3-ethyl-1-((S)-2-hydroxybutanoyl)piperidin-4-yl)amino)-6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291272
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350428
1-[1-(difluoromethyl)pyrazol-4-yl]-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 89927752
1-(1-methylpyrazol-4-yl)-N-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 89927790

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 77465483) is benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12.
What is the InChIKey of benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is XLFODLZIJMQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39).
What are the key properties of benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 585.67 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 77465483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).