3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine

C21H22ClFN4O2 — CID 146185126

IUPAC3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-13(18-9-16(23)2-3-19(18)22)29-20-8-14(10-25-21(20)24)15-11-26-27(12-15)17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H2,24,25)
InChIKeyAHQGCHYMHIURGD-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.81
Rot. Bonds5

About 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine

3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 146185126) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID146185126
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-13(18-9-16(23)2-3-19(18)22)29-20-8-14(10-25-21(20)24)15-11-26-27(12-15)17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H2,24,25)
InChIKeyAHQGCHYMHIURGD-UHFFFAOYSA-N
XLogP4.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 146185126) is 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl.
What is the InChIKey of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is AHQGCHYMHIURGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-13(18-9-16(23)2-3-19(18)22)29-20-8-14(10-25-21(20)24)15-11-26-27(12-15)17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H2,24,25).
What are the key properties of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 416.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 146185126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).