(1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine

C29H31F2N5O — CID 148559441

About (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine

(1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (PubChem CID 148559441) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine.

Molecular Properties

• Compound Name: (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• PubChem CID: 148559441
• Molecular Formula: C29H31F2N5O
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C1
• InChI: InChI=1S/C29H31F2N5O/c1-17(2)37-16-19-10-25(30)29(26(31)11-19)27-5-4-23-15-34-28(36(23)35-27)13-21-14-33-7-6-24(21)20-8-18(3)9-22(32)12-20/h4-7,9-11,14-15,17,20,22H,8,12-13,16,32H2,1-3H3/t20-,22+/m1/s1
• InChIKey: MURZVKPOPQZDGD-IRLDBZIGSA-N
• XLogP: 5.74
• TPSA: 78.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The IUPAC name of (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (CID 148559441) is (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine.

What is the SMILES notation for (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The canonical SMILES for (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C1.

What is the InChIKey of (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The InChIKey is MURZVKPOPQZDGD-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-17(2)37-16-19-10-25(30)29(26(31)11-19)27-5-4-23-15-34-28(36(23)35-27)13-21-14-33-7-6-24(21)20-8-18(3)9-22(32)12-20/h4-7,9-11,14-15,17,20,22H,8,12-13,16,32H2,1-3H3/t20-,22+/m1/s1.

What are the key properties of (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

(1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine has a molecular weight of 503.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 148559441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).