benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C34H38Br2N10O4 — CID 159456035

IUPACbenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.C[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C21H22BrN5O3.C13H16BrN5O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-7-3-16-5-10(7)18-12-9(13(15)20)4-17-19-6-8(14)2-11(12)19/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2,4,6-7,10,16,18H,3,5H2,1H3,(H2,15,20)/t13-,17+;7-,10+/m00/s1
InChIKeyLTZDRRHSZRSCHO-SOHUAAROSA-N
MW810.55 g/mol
LogP4.48
Rot. Bonds8

About benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 159456035) has the molecular formula C34H38Br2N10O4 and a molecular weight of 810.55 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID159456035
Molecular FormulaC34H38Br2N10O4
Molecular Weight810.55 g/mol
Exact Mass808.14
IUPAC Namebenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.C[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C21H22BrN5O3.C13H16BrN5O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-7-3-16-5-10(7)18-12-9(13(15)20)4-17-19-6-8(14)2-11(12)19/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2,4,6-7,10,16,18H,3,5H2,1H3,(H2,15,20)/t13-,17+;7-,10+/m00/s1
InChIKeyLTZDRRHSZRSCHO-SOHUAAROSA-N
XLogP4.48
TPSA186.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.55
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

(3S,4R)-benzyl 4-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-3-fluoro-3-methylpyrrolidine-1-carboxylate
CID 68350417
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-(fluoromethyl)pyrrolidine-1-carboxylate
CID 86707902
ethyl 4-(((3S,4S)-1-((benzyloxy)carbonyl)-4-methylpyrrolidin-3-yl)amino)-3-carbamoylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 68291339
ethyl 3-carbamoyl-4-[[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 68291342
Benzyl 4-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-3,3-dimethylpyrrolidine-1-carboxylate
CID 68291595
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-methylpyrrolidine-1-carboxylate
CID 68350361
(+/-)-(cis)-Benzyl 3-(3-carbamoyl-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazin-4-ylamino)-4-methylpyrrolidine-1-carboxylate
CID 68350364
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350390
(3S,4S)-benzyl 3-((3-carbamoyl-6-(6-((1,3-dioxoisoindolin-2-yl)methyl)pyridin-3-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350391
(3S,4S)-benzyl 3-((3-carbamoyl-6-(6-((2-methoxyacetamido)methyl)pyridin-3-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350395
6-bromo-4-[[(3S,4S)-4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350396
4-[[(3S,4S)-4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350397

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 159456035) is benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.C[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LTZDRRHSZRSCHO-SOHUAAROSA-N. The full InChI is InChI=1S/C21H22BrN5O3.C13H16BrN5O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-7-3-16-5-10(7)18-12-9(13(15)20)4-17-19-6-8(14)2-11(12)19/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2,4,6-7,10,16,18H,3,5H2,1H3,(H2,15,20)/t13-,17+;7-,10+/m00/s1.
What are the key properties of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 810.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 159456035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).