4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide

C25H26ClF2N5O2 — CID 142774182

IUPAC4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(N)=O)cc2C2CCN(C)CC2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H26ClF2N5O2/c1-13(21-18(27)5-6-19(28)22(21)26)35-25-23(29)31-12-20(32-25)16-4-3-15(24(30)34)11-17(16)14-7-9-33(2)10-8-14/h3-6,11-14H,7-10H2,1-2H3,(H2,29,31)(H2,30,34)
InChIKeyCPDWCZHJOPCUME-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.71
Rot. Bonds6

About 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide

4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide (PubChem CID 142774182) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide
PubChem CID142774182
Molecular FormulaC25H26ClF2N5O2
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Name4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(N)=O)cc2C2CCN(C)CC2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H26ClF2N5O2/c1-13(21-18(27)5-6-19(28)22(21)26)35-25-23(29)31-12-20(32-25)16-4-3-15(24(30)34)11-17(16)14-7-9-33(2)10-8-14/h3-6,11-14H,7-10H2,1-2H3,(H2,29,31)(H2,30,34)
InChIKeyCPDWCZHJOPCUME-UHFFFAOYSA-N
XLogP4.71
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide (CID 142774182) is 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide is CC(Oc1nc(-c2ccc(C(N)=O)cc2C2CCN(C)CC2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CPDWCZHJOPCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-13(21-18(27)5-6-19(28)22(21)26)35-25-23(29)31-12-20(32-25)16-4-3-15(24(30)34)11-17(16)14-7-9-33(2)10-8-14/h3-6,11-14H,7-10H2,1-2H3,(H2,29,31)(H2,30,34).
What are the key properties of 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide?
4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 501.97 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-3-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 142774182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).