[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine

C25H26FN7 — CID 68517903

IUPAC[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine
SMILESNCc1cc(-c2c(-c3ccc(F)cc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1
InChIInChI=1S/C25H26FN7/c26-19-5-3-16(4-6-19)24-25(17-9-11-28-20(12-17)13-27)33-22(30-24)7-8-23(31-33)32-14-18-2-1-10-29-21(18)15-32/h3-9,11-12,18,21,29H,1-2,10,13-15,27H2
InChIKeyNLYIMYAIOHCPBV-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.24
Rot. Bonds4

About [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine

[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine (PubChem CID 68517903) has the molecular formula C25H26FN7 and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine
PubChem CID68517903
Molecular FormulaC25H26FN7
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine
SMILESNCc1cc(-c2c(-c3ccc(F)cc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1
InChIInChI=1S/C25H26FN7/c26-19-5-3-16(4-6-19)24-25(17-9-11-28-20(12-17)13-27)33-22(30-24)7-8-23(31-33)32-14-18-2-1-10-29-21(18)15-32/h3-9,11-12,18,21,29H,1-2,10,13-15,27H2
InChIKeyNLYIMYAIOHCPBV-UHFFFAOYSA-N
XLogP3.24
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine?
The IUPAC name of [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine (CID 68517903) is [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine?
The canonical SMILES for [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine is NCc1cc(-c2c(-c3ccc(F)cc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1.
What is the InChIKey of [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine?
The InChIKey is NLYIMYAIOHCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7/c26-19-5-3-16(4-6-19)24-25(17-9-11-28-20(12-17)13-27)33-22(30-24)7-8-23(31-33)32-14-18-2-1-10-29-21(18)15-32/h3-9,11-12,18,21,29H,1-2,10,13-15,27H2.
What are the key properties of [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine?
[4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine has a molecular weight of 443.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 68517903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).