3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine

C25H27F3N4O2 — CID 78321564

IUPAC3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-15(21-12-17(26)3-5-20(21)24(27)28)34-23-11-16(14-31-25(23)29)19-6-4-18(13-22(19)33-2)32-9-7-30-8-10-32/h3-6,11-15,24,30H,7-10H2,1-2H3,(H2,29,31)
InChIKeyYDBUJELHEGSGPS-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.97
Rot. Bonds7

About 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine

3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine (PubChem CID 78321564) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
PubChem CID78321564
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-15(21-12-17(26)3-5-20(21)24(27)28)34-23-11-16(14-31-25(23)29)19-6-4-18(13-22(19)33-2)32-9-7-30-8-10-32/h3-6,11-15,24,30H,7-10H2,1-2H3,(H2,29,31)
InChIKeyYDBUJELHEGSGPS-UHFFFAOYSA-N
XLogP4.97
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The IUPAC name of 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine (CID 78321564) is 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The canonical SMILES for 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine is COc1cc(N2CCNCC2)ccc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1.
What is the InChIKey of 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The InChIKey is YDBUJELHEGSGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15(21-12-17(26)3-5-20(21)24(27)28)34-23-11-16(14-31-25(23)29)19-6-4-18(13-22(19)33-2)32-9-7-30-8-10-32/h3-6,11-15,24,30H,7-10H2,1-2H3,(H2,29,31).
What are the key properties of 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine has a molecular weight of 472.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 78321564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).