7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C28H32FN9O — CID 146345314

IUPAC7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N)(CC2)CC3)nn1
InChIInChI=1S/C28H32FN9O/c1-26(2,39)25(29)17-37-16-23(35-36-37)20-15-32-22(24-4-3-19-11-18(13-30)14-33-38(19)24)12-21(20)34-28-8-5-27(31,6-9-28)7-10-28/h3-4,11-12,14-16,25,39H,5-10,17,31H2,1-2H3,(H,32,34)/t25-,27?,28?/m1/s1
InChIKeyXINCUZFWZZQZOG-AJVXGCDVSA-N
MW529.62 g/mol
LogP3.85
Rot. Bonds7

About 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345314) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345314
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC Name7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N)(CC2)CC3)nn1
InChIInChI=1S/C28H32FN9O/c1-26(2,39)25(29)17-37-16-23(35-36-37)20-15-32-22(24-4-3-19-11-18(13-30)14-33-38(19)24)12-21(20)34-28-8-5-27(31,6-9-28)7-10-28/h3-4,11-12,14-16,25,39H,5-10,17,31H2,1-2H3,(H,32,34)/t25-,27?,28?/m1/s1
InChIKeyXINCUZFWZZQZOG-AJVXGCDVSA-N
XLogP3.85
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345314) is 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N)(CC2)CC3)nn1.
What is the InChIKey of 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is XINCUZFWZZQZOG-AJVXGCDVSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-26(2,39)25(29)17-37-16-23(35-36-37)20-15-32-22(24-4-3-19-11-18(13-30)14-33-38(19)24)12-21(20)34-28-8-5-27(31,6-9-28)7-10-28/h3-4,11-12,14-16,25,39H,5-10,17,31H2,1-2H3,(H,32,34)/t25-,27?,28?/m1/s1.
What are the key properties of 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 529.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).