3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine

C23H24Cl2FN5O — CID 58688199

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(NC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O/c1-13(21-17(24)3-4-18(26)22(21)25)32-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)31-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30)(H,29,31)
InChIKeyRMFBJBWWJIPATG-UHFFFAOYSA-N
MW476.38 g/mol
LogP5.48
Rot. Bonds6

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine (PubChem CID 58688199) has the molecular formula C23H24Cl2FN5O and a molecular weight of 476.38 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine
PubChem CID58688199
Molecular FormulaC23H24Cl2FN5O
Molecular Weight476.38 g/mol
Exact Mass475.13
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(NC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O/c1-13(21-17(24)3-4-18(26)22(21)25)32-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)31-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30)(H,29,31)
InChIKeyRMFBJBWWJIPATG-UHFFFAOYSA-N
XLogP5.48
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.48
H-Bond Donors ≤ 53
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)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine (CID 58688199) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(NC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine?
The InChIKey is RMFBJBWWJIPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O/c1-13(21-17(24)3-4-18(26)22(21)25)32-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)31-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30)(H,29,31).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine has a molecular weight of 476.38 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 58688199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).