4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C31H37ClFN7 — CID 167079552

About 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079552) has the molecular formula C31H37ClFN7 and a molecular weight of 562.14 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079552
• Molecular Formula: C31H37ClFN7
• Molecular Weight: 562.14 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(NC)ccc1-c1cc2c(NC3CC[C@](C)(N)C3(C)C)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C31H37ClFN7/c1-6-18-13-21(36-5)8-9-22(18)19-14-26-28(39-27-11-12-31(4,35)30(27,2)3)23(16-37-40(26)17-19)29(34)38-25-15-20(33)7-10-24(25)32/h7-10,13-17,27,36,39H,6,11-12,35H2,1-5H3,(H2,34,38)/t27?,31-/m0/s1
• InChIKey: SFKKWYUWKLSREI-BDTAHNRFSA-N
• XLogP: 6.75
• TPSA: 105.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.14
LogP ≤ 5	6.75
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-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079552) is 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(NC)ccc1-c1cc2c(NC3CC[C@](C)(N)C3(C)C)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

What is the InChIKey of 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is SFKKWYUWKLSREI-BDTAHNRFSA-N. The full InChI is InChI=1S/C31H37ClFN7/c1-6-18-13-21(36-5)8-9-22(18)19-14-26-28(39-27-11-12-31(4,35)30(27,2)3)23(16-37-40(26)17-19)29(34)38-25-15-20(33)7-10-24(25)32/h7-10,13-17,27,36,39H,6,11-12,35H2,1-5H3,(H2,34,38)/t27?,31-/m0/s1.

What are the key properties of 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 562.14 g/mol, XLogP of 6.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).