4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H28ClFN6O — CID 163374996

About 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374996) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374996
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: Cc1cc(CO)ccc1-c1cc2c(N[C@H]3CC[C@@H](N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C27H28ClFN6O/c1-15-8-16(14-36)2-6-21(15)17-9-25-26(33-20-5-4-19(30)11-20)22(12-32-35(25)13-17)27(31)34-24-10-18(29)3-7-23(24)28/h2-3,6-10,12-13,19-20,33,36H,4-5,11,14,30H2,1H3,(H2,31,34)/t19-,20+/m1/s1
• InChIKey: YOMVGAAQAPQVPX-UXHICEINSA-N
• XLogP: 4.92
• TPSA: 113.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
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 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374996) is 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(CO)ccc1-c1cc2c(N[C@H]3CC[C@@H](N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

What is the InChIKey of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is YOMVGAAQAPQVPX-UXHICEINSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-15-8-16(14-36)2-6-21(15)17-9-25-26(33-20-5-4-19(30)11-20)22(12-32-35(25)13-17)27(31)34-24-10-18(29)3-7-23(24)28/h2-3,6-10,12-13,19-20,33,36H,4-5,11,14,30H2,1H3,(H2,31,34)/t19-,20+/m1/s1.

What are the key properties of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 507.01 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).