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

C25H26ClF3N4O2 — CID 78321864

IUPAC5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1
InChIInChI=1S/C25H26ClF3N4O2/c1-14(18-10-16(27)3-4-17(18)24(28)29)35-23-9-15(13-32-25(23)30)19-11-20(26)21(12-22(19)34-2)33-7-5-31-6-8-33/h3-4,9-14,24,31H,5-8H2,1-2H3,(H2,30,32)
InChIKeyQXGULZHCDNSFBZ-UHFFFAOYSA-N
MW506.96 g/mol
LogP5.62
Rot. Bonds7

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

5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine (PubChem CID 78321864) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
PubChem CID78321864
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1
InChIInChI=1S/C25H26ClF3N4O2/c1-14(18-10-16(27)3-4-17(18)24(28)29)35-23-9-15(13-32-25(23)30)19-11-20(26)21(12-22(19)34-2)33-7-5-31-6-8-33/h3-4,9-14,24,31H,5-8H2,1-2H3,(H2,30,32)
InChIKeyQXGULZHCDNSFBZ-UHFFFAOYSA-N
XLogP5.62
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The IUPAC name of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine (CID 78321864) is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The canonical SMILES for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine is COc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)F)c1.
What is the InChIKey of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
The InChIKey is QXGULZHCDNSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-14(18-10-16(27)3-4-17(18)24(28)29)35-23-9-15(13-32-25(23)30)19-11-20(26)21(12-22(19)34-2)33-7-5-31-6-8-33/h3-4,9-14,24,31H,5-8H2,1-2H3,(H2,30,32).
What are the key properties of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine?
5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[2-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine has a molecular weight of 506.96 g/mol, XLogP of 5.62, 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-(difluoromethyl)-5-fluorophenyl]ethoxy]pyridin-2-amine is sourced from PubChem (CID 78321864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).