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

C26H28ClF3N4O2 — CID 78321239

IUPAC5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C26H28ClF3N4O2/c1-15(18-11-17(28)4-5-20(18)26(2,29)30)36-24-10-16(14-33-25(24)31)19-12-21(27)22(13-23(19)35-3)34-8-6-32-7-9-34/h4-5,10-15,32H,6-9H2,1-3H3,(H2,31,33)
InChIKeyBTDYHKNWRVYUCF-UHFFFAOYSA-N
MW520.98 g/mol
LogP5.79
Rot. Bonds7

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

5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine (PubChem CID 78321239) has the molecular formula C26H28ClF3N4O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
PubChem CID78321239
Molecular FormulaC26H28ClF3N4O2
Molecular Weight520.98 g/mol
Exact Mass520.19
IUPAC Name5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C26H28ClF3N4O2/c1-15(18-11-17(28)4-5-20(18)26(2,29)30)36-24-10-16(14-33-25(24)31)19-12-21(27)22(13-23(19)35-3)34-8-6-32-7-9-34/h4-5,10-15,32H,6-9H2,1-3H3,(H2,31,33)
InChIKeyBTDYHKNWRVYUCF-UHFFFAOYSA-N
XLogP5.79
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine 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 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The IUPAC name of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine (CID 78321239) is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The canonical SMILES for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine is COc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1.
What is the InChIKey of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The InChIKey is BTDYHKNWRVYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O2/c1-15(18-11-17(28)4-5-20(18)26(2,29)30)36-24-10-16(14-33-25(24)31)19-12-21(27)22(13-23(19)35-3)34-8-6-32-7-9-34/h4-5,10-15,32H,6-9H2,1-3H3,(H2,31,33).
What are the key properties of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine has a molecular weight of 520.98 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine is sourced from PubChem (CID 78321239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).