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

C32H35F2N7O2 — CID 159954041

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

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 159954041) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• PubChem CID: 159954041
• Molecular Formula: C32H35F2N7O2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.28
• IUPAC Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• SMILES: C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
• InChI: InChI=1S/C32H35F2N7O2/c1-20-18-40(19-26(36)31(20)43-12-4-10-35)28-7-11-37-16-21(28)13-29-38-17-23-5-6-27(39-41(23)29)30-24(33)14-22(15-25(30)34)32(42)8-2-3-9-32/h5-7,11,14-17,20,26,31,42H,2-4,8-9,12-13,18-19,36H2,1H3/t20-,26+,31-/m0/s1
• InChIKey: OCMGIBGZAUURMP-VCTGMTIGSA-N
• XLogP: 4.50
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 159954041) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

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

The canonical SMILES for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.

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

The InChIKey is OCMGIBGZAUURMP-VCTGMTIGSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-20-18-40(19-26(36)31(20)43-12-4-10-35)28-7-11-37-16-21(28)13-29-38-17-23-5-6-27(39-41(23)29)30-24(33)14-22(15-25(30)34)32(42)8-2-3-9-32/h5-7,11,14-17,20,26,31,42H,2-4,8-9,12-13,18-19,36H2,1H3/t20-,26+,31-/m0/s1.

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

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 587.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 159954041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).