benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate

C22H24BrN5O3 — CID 86707905

IUPACbenzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C22H24BrN5O3/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29)/t18-/m1/s1
InChIKeyVVFNCVDSEZTGQA-GOSISDBHSA-N
MW486.37 g/mol
LogP3.65
Rot. Bonds5

About benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate

benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 86707905) has the molecular formula C22H24BrN5O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID86707905
Molecular FormulaC22H24BrN5O3
Molecular Weight486.37 g/mol
Exact Mass485.11
IUPAC Namebenzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C22H24BrN5O3/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29)/t18-/m1/s1
InChIKeyVVFNCVDSEZTGQA-GOSISDBHSA-N
XLogP3.65
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate (CID 86707905) is benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate is CC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is VVFNCVDSEZTGQA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24BrN5O3/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29)/t18-/m1/s1.
What are the key properties of benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate?
benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86707905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).