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

C27H31Cl2FN6O2 — CID 123269103

IUPAC[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CCCNC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H31Cl2FN6O2/c1-16(24-21(28)4-5-22(30)25(24)29)38-23-11-18(13-33-26(23)31)19-14-34-36(15-19)20-6-9-35(10-7-20)27(37)17-3-2-8-32-12-17/h4-5,11,13-17,20,32H,2-3,6-10,12H2,1H3,(H2,31,33)
InChIKeyFAQPEFJUGAIQOM-UHFFFAOYSA-N
MW561.49 g/mol
LogP5.28
Rot. Bonds6

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

[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone (PubChem CID 123269103) has the molecular formula C27H31Cl2FN6O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone
PubChem CID123269103
Molecular FormulaC27H31Cl2FN6O2
Molecular Weight561.49 g/mol
Exact Mass560.19
IUPAC Name[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CCCNC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H31Cl2FN6O2/c1-16(24-21(28)4-5-22(30)25(24)29)38-23-11-18(13-33-26(23)31)19-14-34-36(15-19)20-6-9-35(10-7-20)27(37)17-3-2-8-32-12-17/h4-5,11,13-17,20,32H,2-3,6-10,12H2,1H3,(H2,31,33)
InChIKeyFAQPEFJUGAIQOM-UHFFFAOYSA-N
XLogP5.28
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone (CID 123269103) is [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CCCNC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone?
The InChIKey is FAQPEFJUGAIQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN6O2/c1-16(24-21(28)4-5-22(30)25(24)29)38-23-11-18(13-33-26(23)31)19-14-34-36(15-19)20-6-9-35(10-7-20)27(37)17-3-2-8-32-12-17/h4-5,11,13-17,20,32H,2-3,6-10,12H2,1H3,(H2,31,33).
What are the key properties of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone?
[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 561.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 123269103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).