[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol

C24H25Cl2FN4O2 — CID 58688137

IUPAC[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol
SMILESCC(Oc1cc(-c2ccc(N3CCC(CO)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H25Cl2FN4O2/c1-14(22-18(25)3-4-19(27)23(22)26)33-20-10-17(12-30-24(20)28)16-2-5-21(29-11-16)31-8-6-15(13-32)7-9-31/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,28,30)
InChIKeyTWJSKODEDNMANP-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.52
Rot. Bonds6

About [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol

[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol (PubChem CID 58688137) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol
PubChem CID58688137
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol
SMILESCC(Oc1cc(-c2ccc(N3CCC(CO)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H25Cl2FN4O2/c1-14(22-18(25)3-4-19(27)23(22)26)33-20-10-17(12-30-24(20)28)16-2-5-21(29-11-16)31-8-6-15(13-32)7-9-31/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,28,30)
InChIKeyTWJSKODEDNMANP-UHFFFAOYSA-N
XLogP5.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.52
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 [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol (CID 58688137) is [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol is CC(Oc1cc(-c2ccc(N3CCC(CO)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is TWJSKODEDNMANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c1-14(22-18(25)3-4-19(27)23(22)26)33-20-10-17(12-30-24(20)28)16-2-5-21(29-11-16)31-8-6-15(13-32)7-9-31/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,28,30).
What are the key properties of [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol?
[1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 491.39 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 58688137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).