bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate

C42H40Cl4F2N12O6 — CID 90304018

IUPACbis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1NOC(=O)C(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C42H40Cl4F2N12O6/c1-21(33-27(43)3-5-29(47)35(33)45)63-39-37(51-17-31(55-39)23-15-53-59(19-23)25-7-11-49-12-8-25)57-65-41(61)42(62)66-58-38-40(64-22(2)34-28(44)4-6-30(48)36(34)46)56-32(18-52-38)24-16-54-60(20-24)26-9-13-50-14-10-26/h3-6,15-22,25-26,49-50H,7-14H2,1-2H3,(H,51,57)(H,52,58)/t21-,22-/m1/s1
InChIKeyQNKZZBRGXJHFHK-FGZHOGPDSA-N
MW988.67 g/mol
LogP8.45
Rot. Bonds14

About bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate

bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate (PubChem CID 90304018) has the molecular formula C42H40Cl4F2N12O6 and a molecular weight of 988.67 g/mol. Its IUPAC name is bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate.

Molecular Properties

Compound Namebis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate
PubChem CID90304018
Molecular FormulaC42H40Cl4F2N12O6
Molecular Weight988.67 g/mol
Exact Mass986.19
IUPAC Namebis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1NOC(=O)C(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C42H40Cl4F2N12O6/c1-21(33-27(43)3-5-29(47)35(33)45)63-39-37(51-17-31(55-39)23-15-53-59(19-23)25-7-11-49-12-8-25)57-65-41(61)42(62)66-58-38-40(64-22(2)34-28(44)4-6-30(48)36(34)46)56-32(18-52-38)24-16-54-60(20-24)26-9-13-50-14-10-26/h3-6,15-22,25-26,49-50H,7-14H2,1-2H3,(H,51,57)(H,52,58)/t21-,22-/m1/s1
InChIKeyQNKZZBRGXJHFHK-FGZHOGPDSA-N
XLogP8.45
TPSA206.38 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.67
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate?
The IUPAC name of bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate (CID 90304018) is bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate.
What is the SMILES notation for bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate?
The canonical SMILES for bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate is C[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1NOC(=O)C(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate?
The InChIKey is QNKZZBRGXJHFHK-FGZHOGPDSA-N. The full InChI is InChI=1S/C42H40Cl4F2N12O6/c1-21(33-27(43)3-5-29(47)35(33)45)63-39-37(51-17-31(55-39)23-15-53-59(19-23)25-7-11-49-12-8-25)57-65-41(61)42(62)66-58-38-40(64-22(2)34-28(44)4-6-30(48)36(34)46)56-32(18-52-38)24-16-54-60(20-24)26-9-13-50-14-10-26/h3-6,15-22,25-26,49-50H,7-14H2,1-2H3,(H,51,57)(H,52,58)/t21-,22-/m1/s1.
What are the key properties of bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate?
bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate has a molecular weight of 988.67 g/mol, XLogP of 8.45, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] oxalate is sourced from PubChem (CID 90304018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).