(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine

C13H14F2N4S — CID 71015547

IUPAC(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4S/c14-11-2-1-8(3-12(11)15)10-5-19(6-13(10)16)4-9-7-20-18-17-9/h1-3,7,10,13H,4-6,16H2/t10-,13+/m0/s1
InChIKeyFPLPWZLJKGKQPB-GXFFZTMASA-N
MW296.35 g/mol
LogP1.74
Rot. Bonds3

About (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine

(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine (PubChem CID 71015547) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
PubChem CID71015547
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4S/c14-11-2-1-8(3-12(11)15)10-5-19(6-13(10)16)4-9-7-20-18-17-9/h1-3,7,10,13H,4-6,16H2/t10-,13+/m0/s1
InChIKeyFPLPWZLJKGKQPB-GXFFZTMASA-N
XLogP1.74
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 86787817
[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 71015328
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 130275961
tert-butyl ((3S,4R)-1-((1,2,3-thiadiazol-4-yl)methyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl)carbamate
CID 130275965
4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
CID 139302679
4-[[3-(3,4-Difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
CID 141523733
2-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663827
N-(thiadiazol-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 43663850
2-(2-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663876
[(4-Fluorophenyl)methyl](1,2,3-thiadiazol-4-ylmethyl)amine
CID 43663916
[(2-Fluorophenyl)methyl](1,2,3-thiadiazol-4-ylmethyl)amine
CID 43663921
1-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663961

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine (CID 71015547) is (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine is N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine?
The InChIKey is FPLPWZLJKGKQPB-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14F2N4S/c14-11-2-1-8(3-12(11)15)10-5-19(6-13(10)16)4-9-7-20-18-17-9/h1-3,7,10,13H,4-6,16H2/t10-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine?
(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine has a molecular weight of 296.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71015547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).