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

C30H31ClF4N6O — CID 163375213

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375213) has the molecular formula C30H31ClF4N6O and a molecular weight of 603.06 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375213
• Molecular Formula: C30H31ClF4N6O
• Molecular Weight: 603.06 g/mol
• Exact Mass: 602.22
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H31ClF4N6O/c1-28(2)25(9-10-29(28,3)37)40-26-20(27(36)39-23-12-17(32)5-8-22(23)31)14-38-41-15-16(11-24(26)41)19-7-6-18(42-4)13-21(19)30(33,34)35/h5-8,11-15,25,40H,9-10,37H2,1-4H3,(H2,36,39)/t25-,29+/m1/s1
• InChIKey: XDLCDSCOIRIYIR-IRPSRAIASA-N
• XLogP: 7.18
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.06
LogP ≤ 5	7.18
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 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375213) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C(F)(F)F)c1.

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

The InChIKey is XDLCDSCOIRIYIR-IRPSRAIASA-N. The full InChI is InChI=1S/C30H31ClF4N6O/c1-28(2)25(9-10-29(28,3)37)40-26-20(27(36)39-23-12-17(32)5-8-22(23)31)14-38-41-15-16(11-24(26)41)19-7-6-18(42-4)13-21(19)30(33,34)35/h5-8,11-15,25,40H,9-10,37H2,1-4H3,(H2,36,39)/t25-,29+/m1/s1.

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 603.06 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).