[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone

C17H26F2N4O2 — CID 166315553

IUPAC[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCN2CCCCC2)c1)N1CCC(C(F)(F)CO)C1
InChIInChI=1S/C17H26F2N4O2/c18-17(19,13-24)15-4-7-22(12-15)16(25)14-10-20-23(11-14)9-8-21-5-2-1-3-6-21/h10-11,15,24H,1-9,12-13H2
InChIKeyJUJGPEDLWRDRBB-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.46
Rot. Bonds6

About [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone

[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone (PubChem CID 166315553) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
PubChem CID166315553
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Name[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCN2CCCCC2)c1)N1CCC(C(F)(F)CO)C1
InChIInChI=1S/C17H26F2N4O2/c18-17(19,13-24)15-4-7-22(12-15)16(25)14-10-20-23(11-14)9-8-21-5-2-1-3-6-21/h10-11,15,24H,1-9,12-13H2
InChIKeyJUJGPEDLWRDRBB-UHFFFAOYSA-N
XLogP1.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone?
The IUPAC name of [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone (CID 166315553) is [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone is O=C(c1cnn(CCN2CCCCC2)c1)N1CCC(C(F)(F)CO)C1.
What is the InChIKey of [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone?
The InChIKey is JUJGPEDLWRDRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c18-17(19,13-24)15-4-7-22(12-15)16(25)14-10-20-23(11-14)9-8-21-5-2-1-3-6-21/h10-11,15,24H,1-9,12-13H2.
What are the key properties of [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone?
[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone has a molecular weight of 356.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 166315553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).