3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

C32H35F2N7O2 — CID 123987997

About 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (PubChem CID 123987997) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• PubChem CID: 123987997
• Molecular Formula: C32H35F2N7O2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.28
• IUPAC Name: 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• SMILES: CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)CC(N)C1OCCC#N
• InChI: InChI=1S/C32H35F2N7O2/c1-19-13-20(14-26(36)30(19)43-12-4-10-35)23-7-11-37-18-28(23)39-31-38-17-22-5-6-27(40-41(22)31)29-24(33)15-21(16-25(29)34)32(42)8-2-3-9-32/h5-7,11,15-20,26,30,42H,2-4,8-9,12-14,36H2,1H3,(H,38,39)
• InChIKey: JVZDQXRSIMBZFR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The IUPAC name of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (CID 123987997) is 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

What is the SMILES notation for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The canonical SMILES for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)CC(N)C1OCCC#N.

What is the InChIKey of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The InChIKey is JVZDQXRSIMBZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-19-13-20(14-26(36)30(19)43-12-4-10-35)23-7-11-37-18-28(23)39-31-38-17-22-5-6-27(40-41(22)31)29-24(33)15-21(16-25(29)34)32(42)8-2-3-9-32/h5-7,11,15-20,26,30,42H,2-4,8-9,12-14,36H2,1H3,(H,38,39).

What are the key properties of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile has a molecular weight of 587.68 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is sourced from PubChem (CID 123987997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).