4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H29ClFN7O2 — CID 167079430

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079430) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079430
• Molecular Formula: C27H29ClFN7O2
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1cc(C)c(-c2cc3c(N[C@@H]4CC[C@H](N)C4)c(/C(N)=N/c4cc(F)c(O)cc4Cl)cnn3c2)c(C)n1
• InChI: InChI=1S/C27H29ClFN7O2/c1-13-6-24(38-3)33-14(2)25(13)15-7-22-26(34-17-5-4-16(30)8-17)18(11-32-36(22)12-15)27(31)35-21-10-20(29)23(37)9-19(21)28/h6-7,9-12,16-17,34,37H,4-5,8,30H2,1-3H3,(H2,31,35)/t16-,17+/m0/s1
• InChIKey: NDORQAQZNDXEDD-DLBZAZTESA-N
• XLogP: 4.85
• TPSA: 136.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079430) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1cc(C)c(-c2cc3c(N[C@@H]4CC[C@H](N)C4)c(/C(N)=N/c4cc(F)c(O)cc4Cl)cnn3c2)c(C)n1.

What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is NDORQAQZNDXEDD-DLBZAZTESA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-13-6-24(38-3)33-14(2)25(13)15-7-22-26(34-17-5-4-16(30)8-17)18(11-32-36(22)12-15)27(31)35-21-10-20(29)23(37)9-19(21)28/h6-7,9-12,16-17,34,37H,4-5,8,30H2,1-3H3,(H2,31,35)/t16-,17+/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 538.03 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-2,4-dimethyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).