dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane

C52H63Cl2N9O4 — CID 159640189

About dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane

dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane (PubChem CID 159640189) has the molecular formula C52H63Cl2N9O4 and a molecular weight of 949.04 g/mol. Its IUPAC name is dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
• PubChem CID: 159640189
• Molecular Formula: C52H63Cl2N9O4
• Molecular Weight: 949.04 g/mol
• Exact Mass: 947.44
• IUPAC Name: dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
• SMILES: C[C@]12CC[C@](C)(CC(Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C1)N2.Cc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1ccc(OC2C[C@]3(C)CC[C@](C)(C2)N3)nc1.ClCCl
• InChI: InChI=1S/C29H36N4O2.C22H25N5O2.CH2Cl2/c1-20-14-21(23-18-31-33(19-23)27-6-4-5-13-34-27)7-9-25(20)22-8-10-26(30-17-22)35-24-15-28(2)11-12-29(3,16-24)32-28;1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-18(25-26-20)17-4-3-14(9-19(17)28)15-12-23-24-13-15;2-1-3/h7-10,14,17-19,24,27,32H,4-6,11-13,15-16H2,1-3H3;3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24);1H2/t24?,27?,28-,29+;16?,21-,22+
• InChIKey: MQGFPZBYYIFFKX-WDRJYGHNSA-N
• XLogP: 11.16
• TPSA: 157.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.04
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?

The IUPAC name of dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane (CID 159640189) is dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?

The canonical SMILES for dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane is C[C@]12CC[C@](C)(CC(Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C1)N2.Cc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1ccc(OC2C[C@]3(C)CC[C@](C)(C2)N3)nc1.ClCCl.

What is the InChIKey of dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?

The InChIKey is MQGFPZBYYIFFKX-WDRJYGHNSA-N. The full InChI is InChI=1S/C29H36N4O2.C22H25N5O2.CH2Cl2/c1-20-14-21(23-18-31-33(19-23)27-6-4-5-13-34-27)7-9-25(20)22-8-10-26(30-17-22)35-24-15-28(2)11-12-29(3,16-24)32-28;1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-18(25-26-20)17-4-3-14(9-19(17)28)15-12-23-24-13-15;2-1-3/h7-10,14,17-19,24,27,32H,4-6,11-13,15-16H2,1-3H3;3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24);1H2/t24?,27?,28-,29+;16?,21-,22+;.

What are the key properties of dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?

dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 949.04 g/mol, XLogP of 11.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;(1R,5S)-1,5-dimethyl-3-[[5-[2-methyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159640189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).