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

C21H23ClFN5O — CID 175673274

IUPAC3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cccc(F)c1Cl
InChIInChI=1S/C21H23ClFN5O/c1-13(17-3-2-4-18(23)20(17)22)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26)
InChIKeyKWCJDWZKVHOTBP-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.38
Rot. Bonds5

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

3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 175673274) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID175673274
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC Name3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cccc(F)c1Cl
InChIInChI=1S/C21H23ClFN5O/c1-13(17-3-2-4-18(23)20(17)22)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26)
InChIKeyKWCJDWZKVHOTBP-UHFFFAOYSA-N
XLogP4.38
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 175673274) is 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cccc(F)c1Cl.
What is the InChIKey of 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is KWCJDWZKVHOTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O/c1-13(17-3-2-4-18(23)20(17)22)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26).
What are the key properties of 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 415.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 175673274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).