3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C25H26FN5O — CID 118674464

IUPAC3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H26FN5O/c26-23-3-1-2-18(12-23)4-7-25(32)30-10-8-19(9-11-30)17-31-24-6-5-20(13-21(24)16-29-31)22-14-27-28-15-22/h1-3,5-6,12-16,19H,4,7-11,17H2,(H,27,28)
InChIKeyIFOLTGXSIXKHFQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.44
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 118674464) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID118674464
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H26FN5O/c26-23-3-1-2-18(12-23)4-7-25(32)30-10-8-19(9-11-30)17-31-24-6-5-20(13-21(24)16-29-31)22-14-27-28-15-22/h1-3,5-6,12-16,19H,4,7-11,17H2,(H,27,28)
InChIKeyIFOLTGXSIXKHFQ-UHFFFAOYSA-N
XLogP4.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 118674464) is 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is IFOLTGXSIXKHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c26-23-3-1-2-18(12-23)4-7-25(32)30-10-8-19(9-11-30)17-31-24-6-5-20(13-21(24)16-29-31)22-14-27-28-15-22/h1-3,5-6,12-16,19H,4,7-11,17H2,(H,27,28).
What are the key properties of 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 431.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118674464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).