3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C30H36N8O2 — CID 170436343

About 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436343) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436343
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: C[C@H]1CNCCN1C1CCC(n2cc3cc(NC(=O)c4ccc5cc(C#N)cnn45)c(C(C)(C)O)cc3n2)CC1
• InChI: InChI=1S/C30H36N8O2/c1-19-16-32-10-11-36(19)22-4-6-23(7-5-22)37-18-21-13-27(25(30(2,3)40)14-26(21)35-37)34-29(39)28-9-8-24-12-20(15-31)17-33-38(24)28/h8-9,12-14,17-19,22-23,32,40H,4-7,10-11,16H2,1-3H3,(H,34,39)/t19-,22?,23?/m0/s1
• InChIKey: WVSHZMGVFGMINM-BVVFMGSASA-N
• XLogP: 3.81
• TPSA: 123.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436343) is 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is C[C@H]1CNCCN1C1CCC(n2cc3cc(NC(=O)c4ccc5cc(C#N)cnn45)c(C(C)(C)O)cc3n2)CC1.

What is the InChIKey of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is WVSHZMGVFGMINM-BVVFMGSASA-N. The full InChI is InChI=1S/C30H36N8O2/c1-19-16-32-10-11-36(19)22-4-6-23(7-5-22)37-18-21-13-27(25(30(2,3)40)14-26(21)35-37)34-29(39)28-9-8-24-12-20(15-31)17-33-38(24)28/h8-9,12-14,17-19,22-23,32,40H,4-7,10-11,16H2,1-3H3,(H,34,39)/t19-,22?,23?/m0/s1.

What are the key properties of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-methylpiperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).