3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate

C43H50Cl4F2N12O5S — CID 91102058

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate
SMILESCN1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O.C15H12Cl2FN5O.C7H15NO3S/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-8-5-3-7(4-6-8)11-12(2,9)10/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26);2-7H,1H3,(H2,19,20)(H,21,22);7H,3-6H2,1-2H3/t12-;7-;/m11./s1
InChIKeyLAOCMJVKHWURBQ-CNXQYKSLSA-N
MW1026.83 g/mol
LogP8.87
Rot. Bonds11

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate (PubChem CID 91102058) has the molecular formula C43H50Cl4F2N12O5S and a molecular weight of 1026.83 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate
PubChem CID91102058
Molecular FormulaC43H50Cl4F2N12O5S
Molecular Weight1026.83 g/mol
Exact Mass1024.25
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate
SMILESCN1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O.C15H12Cl2FN5O.C7H15NO3S/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-8-5-3-7(4-6-8)11-12(2,9)10/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26);2-7H,1H3,(H2,19,20)(H,21,22);7H,3-6H2,1-2H3/t12-;7-;/m11./s1
InChIKeyLAOCMJVKHWURBQ-CNXQYKSLSA-N
XLogP8.87
TPSA218.41 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.83
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate (CID 91102058) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate is CN1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate?
The InChIKey is LAOCMJVKHWURBQ-CNXQYKSLSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O.C15H12Cl2FN5O.C7H15NO3S/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-8-5-3-7(4-6-8)11-12(2,9)10/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26);2-7H,1H3,(H2,19,20)(H,21,22);7H,3-6H2,1-2H3/t12-;7-;/m11./s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate has a molecular weight of 1026.83 g/mol, XLogP of 8.87, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine;(1-methylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 91102058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).