benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C28H31N7O3 — CID 77465486

IUPACbenzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN)nc3)cc12
InChIInChI=1S/C28H31N7O3/c1-2-19-14-34(28(37)38-17-18-6-4-3-5-7-18)16-24(19)33-26-23(27(30)36)13-32-35-15-21(10-25(26)35)20-8-9-22(11-29)31-12-20/h3-10,12-13,15,19,24,33H,2,11,14,16-17,29H2,1H3,(H2,30,36)
InChIKeyUOLBQLHGQIQOOU-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.41
Rot. Bonds8

About benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 77465486) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID77465486
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Namebenzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN)nc3)cc12
InChIInChI=1S/C28H31N7O3/c1-2-19-14-34(28(37)38-17-18-6-4-3-5-7-18)16-24(19)33-26-23(27(30)36)13-32-35-15-21(10-25(26)35)20-8-9-22(11-29)31-12-20/h3-10,12-13,15,19,24,33H,2,11,14,16-17,29H2,1H3,(H2,30,36)
InChIKeyUOLBQLHGQIQOOU-UHFFFAOYSA-N
XLogP3.41
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
4-((1R,3S)-3-amino-2,2,3-trimethylcyclopentylamino)-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 86707711
4-[[(2S)-1-cyclopropyl-3-hydroxypropan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155550462
Ethyl 4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 5309075
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-ethoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769409
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769476
US10072005, Example 57
CID 117973700
5-[4-(methoxymethyl)-3-pyridinyl]-N-(oxan-4-ylmethyl)-1H-indazole-3-carboxamide
CID 146254731
4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487799
(R)-4-(1-(2-amino-2-oxoacetyl)-3,3-dimethylpiperidin-4-ylamino)-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291415
4-((1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentylamino)-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358954

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 77465486) is benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN)nc3)cc12.
What is the InChIKey of benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is UOLBQLHGQIQOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-2-19-14-34(28(37)38-17-18-6-4-3-5-7-18)16-24(19)33-26-23(27(30)36)13-32-35-15-21(10-25(26)35)20-8-9-22(11-29)31-12-20/h3-10,12-13,15,19,24,33H,2,11,14,16-17,29H2,1H3,(H2,30,36).
What are the key properties of benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 77465486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).