N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C32H33ClFN7O2 — CID 163375109

About N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375109) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375109
• Molecular Formula: C32H33ClFN7O2
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.24
• IUPAC Name: N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1ccc(-c2cc3c(NC4C[C@H]5CC[C@@H](C4)N5CCC#N)c(/C(N)=N/c4c(F)cc(O)cc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C32H33ClFN7O2/c1-18-10-24(43-2)6-7-25(18)19-11-29-30(38-20-12-21-4-5-22(13-20)40(21)9-3-8-35)26(16-37-41(29)17-19)32(36)39-31-27(33)14-23(42)15-28(31)34/h6-7,10-11,14-17,20-22,38,42H,3-5,9,12-13H2,1-2H3,(H2,36,39)/t20?,21-,22+
• InChIKey: DSOICNZUFBNRHH-FRIKZZABSA-N
• XLogP: 6.17
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
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 N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375109) is N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1ccc(-c2cc3c(NC4C[C@H]5CC[C@@H](C4)N5CCC#N)c(/C(N)=N/c4c(F)cc(O)cc4Cl)cnn3c2)c(C)c1.

What is the InChIKey of N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is DSOICNZUFBNRHH-FRIKZZABSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-18-10-24(43-2)6-7-25(18)19-11-29-30(38-20-12-21-4-5-22(13-20)40(21)9-3-8-35)26(16-37-41(29)17-19)32(36)39-31-27(33)14-23(42)15-28(31)34/h6-7,10-11,14-17,20-22,38,42H,3-5,9,12-13H2,1-2H3,(H2,36,39)/t20?,21-,22+.

What are the key properties of N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 602.11 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-6-fluoro-4-hydroxyphenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).