[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone

C12H13F2N5OS — CID 146146538

IUPAC[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)CC2c2nn[nH]n2)sc1C
InChIInChI=1S/C12H13F2N5OS/c1-6-3-9(21-7(6)2)11(20)19-5-12(13,14)4-8(19)10-15-17-18-16-10/h3,8H,4-5H2,1-2H3,(H,15,16,17,18)
InChIKeyRHDBKPMHBYNZHX-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.10
Rot. Bonds2

About [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone

[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 146146538) has the molecular formula C12H13F2N5OS and a molecular weight of 313.33 g/mol. Its IUPAC name is [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
PubChem CID146146538
Molecular FormulaC12H13F2N5OS
Molecular Weight313.33 g/mol
Exact Mass313.08
IUPAC Name[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)CC2c2nn[nH]n2)sc1C
InChIInChI=1S/C12H13F2N5OS/c1-6-3-9(21-7(6)2)11(20)19-5-12(13,14)4-8(19)10-15-17-18-16-10/h3,8H,4-5H2,1-2H3,(H,15,16,17,18)
InChIKeyRHDBKPMHBYNZHX-UHFFFAOYSA-N
XLogP2.10
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone (CID 146146538) is [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone.
What is the SMILES notation for [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CC(F)(F)CC2c2nn[nH]n2)sc1C.
What is the InChIKey of [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The InChIKey is RHDBKPMHBYNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5OS/c1-6-3-9(21-7(6)2)11(20)19-5-12(13,14)4-8(19)10-15-17-18-16-10/h3,8H,4-5H2,1-2H3,(H,15,16,17,18).
What are the key properties of [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
[4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 313.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 146146538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).