[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone

C17H26F2N4O2 — CID 124980278

IUPAC[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2CC[C@](O)(CN3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C17H26F2N4O2/c1-2-7-23-8-3-14(20-23)15(24)22-11-4-16(25,13-22)12-21-9-5-17(18,19)6-10-21/h3,8,25H,2,4-7,9-13H2,1H3/t16-/m0/s1
InChIKeyMHQBJUKLUZUFBX-INIZCTEOSA-N
MW356.42 g/mol
LogP1.60
Rot. Bonds5

About [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone

[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone (PubChem CID 124980278) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone
PubChem CID124980278
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Name[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2CC[C@](O)(CN3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C17H26F2N4O2/c1-2-7-23-8-3-14(20-23)15(24)22-11-4-16(25,13-22)12-21-9-5-17(18,19)6-10-21/h3,8,25H,2,4-7,9-13H2,1H3/t16-/m0/s1
InChIKeyMHQBJUKLUZUFBX-INIZCTEOSA-N
XLogP1.60
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone (CID 124980278) is [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone is CCCn1ccc(C(=O)N2CC[C@](O)(CN3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone?
The InChIKey is MHQBJUKLUZUFBX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c1-2-7-23-8-3-14(20-23)15(24)22-11-4-16(25,13-22)12-21-9-5-17(18,19)6-10-21/h3,8,25H,2,4-7,9-13H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone?
[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 124980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).