1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H30Cl2F3N5O3 — CID 10304389

IUPAC1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Oc3cc(Cl)nc(Cl)c3)CC2)C1
InChIInChI=1S/C28H30Cl2F3N5O3/c1-17(39)37-11-8-24-23(16-37)27(18-2-4-19(5-3-18)28(31,32)33)35-38(24)15-20(40)14-36-9-6-21(7-10-36)41-22-12-25(29)34-26(30)13-22/h2-5,12-13,20-21,40H,6-11,14-16H2,1H3
InChIKeyCARNNUIXXGYPND-UHFFFAOYSA-N
MW612.48 g/mol
LogP5.08
Rot. Bonds7

About 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10304389) has the molecular formula C28H30Cl2F3N5O3 and a molecular weight of 612.48 g/mol. Its IUPAC name is 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID10304389
Molecular FormulaC28H30Cl2F3N5O3
Molecular Weight612.48 g/mol
Exact Mass611.17
IUPAC Name1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Oc3cc(Cl)nc(Cl)c3)CC2)C1
InChIInChI=1S/C28H30Cl2F3N5O3/c1-17(39)37-11-8-24-23(16-37)27(18-2-4-19(5-3-18)28(31,32)33)35-38(24)15-20(40)14-36-9-6-21(7-10-36)41-22-12-25(29)34-26(30)13-22/h2-5,12-13,20-21,40H,6-11,14-16H2,1H3
InChIKeyCARNNUIXXGYPND-UHFFFAOYSA-N
XLogP5.08
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10304389) is 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Oc3cc(Cl)nc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is CARNNUIXXGYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3N5O3/c1-17(39)37-11-8-24-23(16-37)27(18-2-4-19(5-3-18)28(31,32)33)35-38(24)15-20(40)14-36-9-6-21(7-10-36)41-22-12-25(29)34-26(30)13-22/h2-5,12-13,20-21,40H,6-11,14-16H2,1H3.
What are the key properties of 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 612.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[(2,6-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10304389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).