3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C22H24Cl2FN5O — CID 123263625

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H24Cl2FN5O/c1-2-18(20-16(23)3-4-17(25)21(20)24)31-19-9-13(10-28-22(19)26)14-11-29-30(12-14)15-5-7-27-8-6-15/h3-4,9-12,15,18,27H,2,5-8H2,1H3,(H2,26,28)
InChIKeyNVYSKMXHCGBBQU-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.43
Rot. Bonds6

About 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 123263625) has the molecular formula C22H24Cl2FN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID123263625
Molecular FormulaC22H24Cl2FN5O
Molecular Weight464.37 g/mol
Exact Mass463.13
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H24Cl2FN5O/c1-2-18(20-16(23)3-4-17(25)21(20)24)31-19-9-13(10-28-22(19)26)14-11-29-30(12-14)15-5-7-27-8-6-15/h3-4,9-12,15,18,27H,2,5-8H2,1H3,(H2,26,28)
InChIKeyNVYSKMXHCGBBQU-UHFFFAOYSA-N
XLogP5.43
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 123263625) is 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is CCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is NVYSKMXHCGBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O/c1-2-18(20-16(23)3-4-17(25)21(20)24)31-19-9-13(10-28-22(19)26)14-11-29-30(12-14)15-5-7-27-8-6-15/h3-4,9-12,15,18,27H,2,5-8H2,1H3,(H2,26,28).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 464.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)propoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 123263625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).