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

C30H30F3N5 — CID 158572433

About (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (PubChem CID 158572433) has the molecular formula C30H30F3N5 and a molecular weight of 517.60 g/mol. Its IUPAC name is (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• PubChem CID: 158572433
• Molecular Formula: C30H30F3N5
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.25
• IUPAC Name: (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)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(C5(F)CCCC5)cc4F)nn23)C1
• InChI: InChI=1S/C30H30F3N5/c1-18-10-19(12-22(34)11-18)24-6-9-35-16-20(24)13-28-36-17-23-4-5-27(37-38(23)28)29-25(31)14-21(15-26(29)32)30(33)7-2-3-8-30/h4-6,9,11,14-17,19,22H,2-3,7-8,10,12-13,34H2,1H3/t19-,22+/m1/s1
• InChIKey: HSGCWTINVOWODV-KNQAVFIVSA-N
• XLogP: 6.55
• TPSA: 69.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (CID 158572433) is (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)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(C5(F)CCCC5)cc4F)nn23)C1.

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

The InChIKey is HSGCWTINVOWODV-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H30F3N5/c1-18-10-19(12-22(34)11-18)24-6-9-35-16-20(24)13-28-36-17-23-4-5-27(37-38(23)28)29-25(31)14-21(15-26(29)32)30(33)7-2-3-8-30/h4-6,9,11,14-17,19,22H,2-3,7-8,10,12-13,34H2,1H3/t19-,22+/m1/s1.

What are the key properties of (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)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-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine has a molecular weight of 517.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 158572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).