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

C23H24Cl2FN5O2 — CID 126710572

IUPAC1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIInChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)27)16-11-29-31(12-16)17-5-7-30(8-6-17)14(2)32/h3-4,9-13,17H,5-8H2,1-2H3,(H2,27,28)/t13-/m1/s1
InChIKeySFGPOPZTJDVQLK-CYBMUJFWSA-N
MW492.38 g/mol
LogP5.30
Rot. Bonds5

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

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 126710572) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID126710572
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIInChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)27)16-11-29-31(12-16)17-5-7-30(8-6-17)14(2)32/h3-4,9-13,17H,5-8H2,1-2H3,(H2,27,28)/t13-/m1/s1
InChIKeySFGPOPZTJDVQLK-CYBMUJFWSA-N
XLogP5.30
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
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-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 126710572) is 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is SFGPOPZTJDVQLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)27)16-11-29-31(12-16)17-5-7-30(8-6-17)14(2)32/h3-4,9-13,17H,5-8H2,1-2H3,(H2,27,28)/t13-/m1/s1.
What are the key properties of 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 492.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126710572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).