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

C23H23Cl2FN4O — CID 163938106

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O/c1-14(21-17(24)6-7-18(26)22(21)25)31-19-11-16(13-29-23(19)27)15-5-8-20(28-12-15)30-9-3-2-4-10-30/h5-8,11-14H,2-4,9-10H2,1H3,(H2,27,29)/t14-/m1/s1
InChIKeyROOUAKFCHMXPCE-CQSZACIVSA-N
MW461.37 g/mol
LogP6.30
Rot. Bonds5

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine (PubChem CID 163938106) has the molecular formula C23H23Cl2FN4O and a molecular weight of 461.37 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine
PubChem CID163938106
Molecular FormulaC23H23Cl2FN4O
Molecular Weight461.37 g/mol
Exact Mass460.12
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O/c1-14(21-17(24)6-7-18(26)22(21)25)31-19-11-16(13-29-23(19)27)15-5-8-20(28-12-15)30-9-3-2-4-10-30/h5-8,11-14H,2-4,9-10H2,1H3,(H2,27,29)/t14-/m1/s1
InChIKeyROOUAKFCHMXPCE-CQSZACIVSA-N
XLogP6.30
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine (CID 163938106) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine is C[C@@H](Oc1cc(-c2ccc(N3CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine?
The InChIKey is ROOUAKFCHMXPCE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O/c1-14(21-17(24)6-7-18(26)22(21)25)31-19-11-16(13-29-23(19)27)15-5-8-20(28-12-15)30-9-3-2-4-10-30/h5-8,11-14H,2-4,9-10H2,1H3,(H2,27,29)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine has a molecular weight of 461.37 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-1-yl-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 163938106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).