3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C25H25F2N5O — CID 118674446

IUPAC3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H25F2N5O/c26-22-4-1-18(23(27)12-22)3-6-25(33)31-9-7-17(8-10-31)16-32-24-5-2-19(11-20(24)15-30-32)21-13-28-29-14-21/h1-2,4-5,11-15,17H,3,6-10,16H2,(H,28,29)
InChIKeyKLYHZNYQZJJFMQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.58
Rot. Bonds6

About 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 118674446) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID118674446
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H25F2N5O/c26-22-4-1-18(23(27)12-22)3-6-25(33)31-9-7-17(8-10-31)16-32-24-5-2-19(11-20(24)15-30-32)21-13-28-29-14-21/h1-2,4-5,11-15,17H,3,6-10,16H2,(H,28,29)
InChIKeyKLYHZNYQZJJFMQ-UHFFFAOYSA-N
XLogP4.58
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 118674446) is 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is KLYHZNYQZJJFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O/c26-22-4-1-18(23(27)12-22)3-6-25(33)31-9-7-17(8-10-31)16-32-24-5-2-19(11-20(24)15-30-32)21-13-28-29-14-21/h1-2,4-5,11-15,17H,3,6-10,16H2,(H,28,29).
What are the key properties of 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 449.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118674446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).