N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C46H53ClN8O5 — CID 171082454

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 171082454) has the molecular formula C46H53ClN8O5 and a molecular weight of 833.43 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 171082454
• Molecular Formula: C46H53ClN8O5
• Molecular Weight: 833.43 g/mol
• Exact Mass: 832.38
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: CN(CC1CCN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CC1)C1CC(Oc2ccc(C(C)(C)O)cc2-c2cn(C)c(=O)c3[nH]ccc23)C1
• InChI: InChI=1S/C46H53ClN8O5/c1-46(2,58)30-6-13-41(37(21-30)38-27-54(4)45(57)43-36(38)15-18-49-43)60-35-22-32(23-35)53(3)26-28-16-19-55(20-17-28)42-14-12-40(51-52-42)44(56)50-31-7-10-33(11-8-31)59-34-9-5-29(25-48)39(47)24-34/h5-6,9,12-15,18,21,24,27-28,31-33,35,49,58H,7-8,10-11,16-17,19-20,22-23,26H2,1-4H3,(H,50,56)
• InChIKey: MMYWAFRFETZYMF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.43
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 171082454) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide is CN(CC1CCN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CC1)C1CC(Oc2ccc(C(C)(C)O)cc2-c2cn(C)c(=O)c3[nH]ccc23)C1.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is MMYWAFRFETZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN8O5/c1-46(2,58)30-6-13-41(37(21-30)38-27-54(4)45(57)43-36(38)15-18-49-43)60-35-22-32(23-35)53(3)26-28-16-19-55(20-17-28)42-14-12-40(51-52-42)44(56)50-31-7-10-33(11-8-31)59-34-9-5-29(25-48)39(47)24-34/h5-6,9,12-15,18,21,24,27-28,31-33,35,49,58H,7-8,10-11,16-17,19-20,22-23,26H2,1-4H3,(H,50,56).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 833.43 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[[3-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]-methylamino]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171082454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).