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

C31H38N8O3 — CID 170436364

About 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436364) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436364
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: COC[C@@H]1CNCCN1C1CCC(n2cc3cc(NC(=O)c4ccc5cc(C#N)cnn45)c(C(C)(C)O)cc3n2)CC1
• InChI: InChI=1S/C31H38N8O3/c1-31(2,41)26-14-27-21(13-28(26)35-30(40)29-9-8-24-12-20(15-32)16-34-39(24)29)18-38(36-27)23-6-4-22(5-7-23)37-11-10-33-17-25(37)19-42-3/h8-9,12-14,16,18,22-23,25,33,41H,4-7,10-11,17,19H2,1-3H3,(H,35,40)/t22?,23?,25-/m0/s1
• InChIKey: GLGYLNNZYDYROC-RVMZIBIISA-N
• XLogP: 3.44
• TPSA: 132.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436364) is 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is COC[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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is GLGYLNNZYDYROC-RVMZIBIISA-N. The full InChI is InChI=1S/C31H38N8O3/c1-31(2,41)26-14-27-21(13-28(26)35-30(40)29-9-8-24-12-20(15-32)16-34-39(24)29)18-38(36-27)23-6-4-22(5-7-23)37-11-10-33-17-25(37)19-42-3/h8-9,12-14,16,18,22-23,25,33,41H,4-7,10-11,17,19H2,1-3H3,(H,35,40)/t22?,23?,25-/m0/s1.

What are the key properties of 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 570.70 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[6-(2-hydroxypropan-2-yl)-2-[4-[(2S)-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).