3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole

C27H29F2N5O — CID 174223277

IUPAC3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3cnn(C4CCN(C5CCC5)CC4)c3)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H29F2N5O/c1-17(18-11-20(28)13-21(29)12-18)35-24-5-6-26-25(14-24)27(32-31-26)19-15-30-34(16-19)23-7-9-33(10-8-23)22-3-2-4-22/h5-6,11-17,22-23H,2-4,7-10H2,1H3,(H,31,32)
InChIKeyURXWBHVLUVLVKB-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.03
Rot. Bonds6

About 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole

3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole (PubChem CID 174223277) has the molecular formula C27H29F2N5O and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole.

Molecular Properties

Compound Name3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole
PubChem CID174223277
Molecular FormulaC27H29F2N5O
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3cnn(C4CCN(C5CCC5)CC4)c3)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H29F2N5O/c1-17(18-11-20(28)13-21(29)12-18)35-24-5-6-26-25(14-24)27(32-31-26)19-15-30-34(16-19)23-7-9-33(10-8-23)22-3-2-4-22/h5-6,11-17,22-23H,2-4,7-10H2,1H3,(H,31,32)
InChIKeyURXWBHVLUVLVKB-UHFFFAOYSA-N
XLogP6.03
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole?
The IUPAC name of 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole (CID 174223277) is 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole.
What is the SMILES notation for 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole?
The canonical SMILES for 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3cnn(C4CCN(C5CCC5)CC4)c3)c2c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole?
The InChIKey is URXWBHVLUVLVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O/c1-17(18-11-20(28)13-21(29)12-18)35-24-5-6-26-25(14-24)27(32-31-26)19-15-30-34(16-19)23-7-9-33(10-8-23)22-3-2-4-22/h5-6,11-17,22-23H,2-4,7-10H2,1H3,(H,31,32).
What are the key properties of 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole?
3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole has a molecular weight of 477.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]-5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazole is sourced from PubChem (CID 174223277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).