6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C23H26BrN5O2 — CID 77465484

IUPAC6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C(OCc1ccccc1)N1CC(CC)C(Nc2c(C(N)=O)cnn3cc(Br)cc23)C1
InChIInChI=1S/C23H26BrN5O2/c1-3-17-11-28(15(2)31-14-16-7-5-4-6-8-16)13-20(17)27-22-19(23(25)30)10-26-29-12-18(24)9-21(22)29/h4-10,12,17,20,27H,2-3,11,13-14H2,1H3,(H2,25,30)
InChIKeyNMKUZUPHCQMUBA-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.01
Rot. Bonds8

About 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77465484) has the molecular formula C23H26BrN5O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID77465484
Molecular FormulaC23H26BrN5O2
Molecular Weight484.40 g/mol
Exact Mass483.13
IUPAC Name6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C(OCc1ccccc1)N1CC(CC)C(Nc2c(C(N)=O)cnn3cc(Br)cc23)C1
InChIInChI=1S/C23H26BrN5O2/c1-3-17-11-28(15(2)31-14-16-7-5-4-6-8-16)13-20(17)27-22-19(23(25)30)10-26-29-12-18(24)9-21(22)29/h4-10,12,17,20,27H,2-3,11,13-14H2,1H3,(H2,25,30)
InChIKeyNMKUZUPHCQMUBA-UHFFFAOYSA-N
XLogP4.01
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77465484) is 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C=C(OCc1ccccc1)N1CC(CC)C(Nc2c(C(N)=O)cnn3cc(Br)cc23)C1.
What is the InChIKey of 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NMKUZUPHCQMUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2/c1-3-17-11-28(15(2)31-14-16-7-5-4-6-8-16)13-20(17)27-22-19(23(25)30)10-26-29-12-18(24)9-21(22)29/h4-10,12,17,20,27H,2-3,11,13-14H2,1H3,(H2,25,30).
What are the key properties of 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 484.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77465484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).