[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C17H21F2N5OS — CID 171144343

IUPAC[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(CC2CC(F)(F)CN2Cc2ccsc2)nn1)N1CCCC1
InChIInChI=1S/C17H21F2N5OS/c18-17(19)7-14(23(12-17)8-13-3-6-26-11-13)9-24-10-15(20-21-24)16(25)22-4-1-2-5-22/h3,6,10-11,14H,1-2,4-5,7-9,12H2
InChIKeyJHIOIJZHIAJWJH-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.49
Rot. Bonds5

About [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 171144343) has the molecular formula C17H21F2N5OS and a molecular weight of 381.45 g/mol. Its IUPAC name is [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID171144343
Molecular FormulaC17H21F2N5OS
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(CC2CC(F)(F)CN2Cc2ccsc2)nn1)N1CCCC1
InChIInChI=1S/C17H21F2N5OS/c18-17(19)7-14(23(12-17)8-13-3-6-26-11-13)9-24-10-15(20-21-24)16(25)22-4-1-2-5-22/h3,6,10-11,14H,1-2,4-5,7-9,12H2
InChIKeyJHIOIJZHIAJWJH-UHFFFAOYSA-N
XLogP2.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 171144343) is [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cn(CC2CC(F)(F)CN2Cc2ccsc2)nn1)N1CCCC1.
What is the InChIKey of [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JHIOIJZHIAJWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5OS/c18-17(19)7-14(23(12-17)8-13-3-6-26-11-13)9-24-10-15(20-21-24)16(25)22-4-1-2-5-22/h3,6,10-11,14H,1-2,4-5,7-9,12H2.
What are the key properties of [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 381.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4,4-difluoro-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171144343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).