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

C28H30F2N8O2 — CID 90251807

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

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 90251807) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• PubChem CID: 90251807
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• SMILES: C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
• InChI: InChI=1S/C28H30F2N8O2/c1-17-15-37(16-22(32)27(17)40-10-2-7-31)25-5-8-33-14-24(25)35-28-34-13-19-3-4-23(36-38(19)28)26-20(29)11-18(6-9-39)12-21(26)30/h3-5,8,11-14,17,22,27,39H,2,6,9-10,15-16,32H2,1H3,(H,34,35)/t17-,22+,27-/m0/s1
• InChIKey: ZURFPVKZMINWLB-UWMNEONRSA-N
• XLogP: 3.43
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 90251807) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The canonical SMILES for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The InChIKey is ZURFPVKZMINWLB-UWMNEONRSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-17-15-37(16-22(32)27(17)40-10-2-7-31)25-5-8-33-14-24(25)35-28-34-13-19-3-4-23(36-38(19)28)26-20(29)11-18(6-9-39)12-21(26)30/h3-5,8,11-14,17,22,27,39H,2,6,9-10,15-16,32H2,1H3,(H,34,35)/t17-,22+,27-/m0/s1.

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

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 548.60 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 90251807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).