[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N4O3S — CID 154887710

IUPAC[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(C2CCCN2)s1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C19H26N4OS.C2HF3O2/c24-19(18-5-4-17(25-18)16-3-1-9-20-16)22-12-6-15(7-13-22)8-14-23-11-2-10-21-23;3-2(4,5)1(6)7/h2,4-5,10-11,15-16,20H,1,3,6-9,12-14H2;(H,6,7)
InChIKeyZXGKPLNOWAIIBZ-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.94
Rot. Bonds5

About [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887710) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887710
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(C2CCCN2)s1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C19H26N4OS.C2HF3O2/c24-19(18-5-4-17(25-18)16-3-1-9-20-16)22-12-6-15(7-13-22)8-14-23-11-2-10-21-23;3-2(4,5)1(6)7/h2,4-5,10-11,15-16,20H,1,3,6-9,12-14H2;(H,6,7)
InChIKeyZXGKPLNOWAIIBZ-UHFFFAOYSA-N
XLogP3.94
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887710) is [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(C2CCCN2)s1)N1CCC(CCn2cccn2)CC1.
What is the InChIKey of [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZXGKPLNOWAIIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C2HF3O2/c24-19(18-5-4-17(25-18)16-3-1-9-20-16)22-12-6-15(7-13-22)8-14-23-11-2-10-21-23;3-2(4,5)1(6)7/h2,4-5,10-11,15-16,20H,1,3,6-9,12-14H2;(H,6,7).
What are the key properties of [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).