N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H32ClFN6O — CID 163374982

About N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374982) has the molecular formula C29H32ClFN6O and a molecular weight of 535.07 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374982
• Molecular Formula: C29H32ClFN6O
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.23
• IUPAC Name: N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CC(C)(CO)c1ccc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C29H32ClFN6O/c1-29(2,17-38)26-11-8-18(14-33-26)19-12-25-27(35-21-6-4-3-5-7-21)22(15-34-37(25)16-19)28(32)36-24-13-20(31)9-10-23(24)30/h8-16,21,35,38H,3-7,17H2,1-2H3,(H2,32,36)
• InChIKey: JHJXAELWAIMAIA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 100.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374982) is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC(C)(CO)c1ccc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is JHJXAELWAIMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O/c1-29(2,17-38)26-11-8-18(14-33-26)19-12-25-27(35-21-6-4-3-5-7-21)22(15-34-37(25)16-19)28(32)36-24-13-20(31)9-10-23(24)30/h8-16,21,35,38H,3-7,17H2,1-2H3,(H2,32,36).

What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 535.07 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).