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

C24H26Cl2FN5O2 — CID 58688138

IUPAC4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol
SMILESCC(Oc1cc(-c2ccc(NCC3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H26Cl2FN5O2/c1-14(21-17(25)3-4-18(27)22(21)26)34-19-10-16(12-31-23(19)28)15-2-5-20(30-11-15)32-13-24(33)6-8-29-9-7-24/h2-5,10-12,14,29,33H,6-9,13H2,1H3,(H2,28,31)(H,30,32)
InChIKeyFTDXMDPCBAJDJY-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.84
Rot. Bonds7

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

4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol (PubChem CID 58688138) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol
PubChem CID58688138
Molecular FormulaC24H26Cl2FN5O2
Molecular Weight506.41 g/mol
Exact Mass505.14
IUPAC Name4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol
SMILESCC(Oc1cc(-c2ccc(NCC3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H26Cl2FN5O2/c1-14(21-17(25)3-4-18(27)22(21)26)34-19-10-16(12-31-23(19)28)15-2-5-20(30-11-15)32-13-24(33)6-8-29-9-7-24/h2-5,10-12,14,29,33H,6-9,13H2,1H3,(H2,28,31)(H,30,32)
InChIKeyFTDXMDPCBAJDJY-UHFFFAOYSA-N
XLogP4.84
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?
The IUPAC name of 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol (CID 58688138) is 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?
The canonical SMILES for 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol is CC(Oc1cc(-c2ccc(NCC3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?
The InChIKey is FTDXMDPCBAJDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-14(21-17(25)3-4-18(27)22(21)26)34-19-10-16(12-31-23(19)28)15-2-5-20(30-11-15)32-13-24(33)6-8-29-9-7-24/h2-5,10-12,14,29,33H,6-9,13H2,1H3,(H2,28,31)(H,30,32).
What are the key properties of 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?
4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol has a molecular weight of 506.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-4-ol is sourced from PubChem (CID 58688138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).