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

C28H31FN8O2 — CID 146345327

IUPAC7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)nn1
InChIInChI=1S/C28H31FN8O2/c1-26(2,38)25(29)17-36-16-23(34-35-36)20-15-31-22(24-4-3-19-11-18(13-30)14-32-37(19)24)12-21(20)33-27-5-8-28(39,9-6-27)10-7-27/h3-4,11-12,14-16,25,38-39H,5-10,17H2,1-2H3,(H,31,33)
InChIKeyQRBXVDZIXDFNOZ-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.89
Rot. Bonds7

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

7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345327) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345327
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)nn1
InChIInChI=1S/C28H31FN8O2/c1-26(2,38)25(29)17-36-16-23(34-35-36)20-15-31-22(24-4-3-19-11-18(13-30)14-32-37(19)24)12-21(20)33-27-5-8-28(39,9-6-27)10-7-27/h3-4,11-12,14-16,25,38-39H,5-10,17H2,1-2H3,(H,31,33)
InChIKeyQRBXVDZIXDFNOZ-UHFFFAOYSA-N
XLogP3.89
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-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-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345327) is 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)nn1.
What is the InChIKey of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is QRBXVDZIXDFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-26(2,38)25(29)17-36-16-23(34-35-36)20-15-31-22(24-4-3-19-11-18(13-30)14-32-37(19)24)12-21(20)33-27-5-8-28(39,9-6-27)10-7-27/h3-4,11-12,14-16,25,38-39H,5-10,17H2,1-2H3,(H,31,33).
What are the key properties of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 530.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).