3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine

C23H23ClFN5O2 — CID 70821286

IUPAC3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
SMILESCc1noc(C)c1Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3C)c2)cn1
InChIInChI=1S/C23H23ClFN5O2/c1-12-20(25)6-5-19(24)22(12)15(4)31-21-7-16(8-27-23(21)26)17-9-28-30(10-17)11-18-13(2)29-32-14(18)3/h5-10,15H,11H2,1-4H3,(H2,26,27)
InChIKeyMWFXDXSYHYJLIX-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.42
Rot. Bonds6

About 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine

3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 70821286) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
PubChem CID70821286
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
SMILESCc1noc(C)c1Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3C)c2)cn1
InChIInChI=1S/C23H23ClFN5O2/c1-12-20(25)6-5-19(24)22(12)15(4)31-21-7-16(8-27-23(21)26)17-9-28-30(10-17)11-18-13(2)29-32-14(18)3/h5-10,15H,11H2,1-4H3,(H2,26,27)
InChIKeyMWFXDXSYHYJLIX-UHFFFAOYSA-N
XLogP5.42
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (CID 70821286) is 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is Cc1noc(C)c1Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3C)c2)cn1.
What is the InChIKey of 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is MWFXDXSYHYJLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-12-20(25)6-5-19(24)22(12)15(4)31-21-7-16(8-27-23(21)26)17-9-28-30(10-17)11-18-13(2)29-32-14(18)3/h5-10,15H,11H2,1-4H3,(H2,26,27).
What are the key properties of 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?
3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 455.92 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 70821286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).