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

C26H29F3N4O2 — CID 78321238

IUPAC3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C26H29F3N4O2/c1-16(21-13-18(27)4-7-22(21)26(2,28)29)35-24-12-17(15-32-25(24)30)20-6-5-19(14-23(20)34-3)33-10-8-31-9-11-33/h4-7,12-16,31H,8-11H2,1-3H3,(H2,30,32)
InChIKeyTTZPPPSQNUUZGA-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.14
Rot. Bonds7

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

3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine (PubChem CID 78321238) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
PubChem CID78321238
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C26H29F3N4O2/c1-16(21-13-18(27)4-7-22(21)26(2,28)29)35-24-12-17(15-32-25(24)30)20-6-5-19(14-23(20)34-3)33-10-8-31-9-11-33/h4-7,12-16,31H,8-11H2,1-3H3,(H2,30,32)
InChIKeyTTZPPPSQNUUZGA-UHFFFAOYSA-N
XLogP5.14
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The IUPAC name of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine (CID 78321238) is 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The canonical SMILES for 3-[1-[2-(1,1-difluoroethyl)-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(C)(F)F)c1.
What is the InChIKey of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
The InChIKey is TTZPPPSQNUUZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-16(21-13-18(27)4-7-22(21)26(2,28)29)35-24-12-17(15-32-25(24)30)20-6-5-19(14-23(20)34-3)33-10-8-31-9-11-33/h4-7,12-16,31H,8-11H2,1-3H3,(H2,30,32).
What are the key properties of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine?
3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine has a molecular weight of 486.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 78321238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).