(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

C20H32F2N4O2 — CID 155899725

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCC(F)(F)CC3)CC2)n[nH]1
InChIInChI=1S/C20H32F2N4O2/c1-18(2,3)16-13-15(23-24-16)17(27)26-9-4-5-19(28,6-12-26)14-25-10-7-20(21,22)8-11-25/h13,28H,4-12,14H2,1-3H3,(H,23,24)
InChIKeyJDJVXDQTQGIOBC-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.80
Rot. Bonds3

About (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 155899725) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID155899725
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCC(F)(F)CC3)CC2)n[nH]1
InChIInChI=1S/C20H32F2N4O2/c1-18(2,3)16-13-15(23-24-16)17(27)26-9-4-5-19(28,6-12-26)14-25-10-7-20(21,22)8-11-25/h13,28H,4-12,14H2,1-3H3,(H,23,24)
InChIKeyJDJVXDQTQGIOBC-UHFFFAOYSA-N
XLogP2.80
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (CID 155899725) is (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCC(F)(F)CC3)CC2)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is JDJVXDQTQGIOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-18(2,3)16-13-15(23-24-16)17(27)26-9-4-5-19(28,6-12-26)14-25-10-7-20(21,22)8-11-25/h13,28H,4-12,14H2,1-3H3,(H,23,24).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 398.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 155899725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).