1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine

C13H19FN6S — CID 128970002

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1csnn1
InChIInChI=1S/C13H19FN6S/c1-19-12(2-3-16-19)8-20-7-10(14)4-13(20)6-15-5-11-9-21-18-17-11/h2-3,9-10,13,15H,4-8H2,1H3/t10-,13-/m0/s1
InChIKeyDXNDQIWACUHMNA-GWCFXTLKSA-N
MW310.40 g/mol
LogP0.97
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine

1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine (PubChem CID 128970002) has the molecular formula C13H19FN6S and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine
PubChem CID128970002
Molecular FormulaC13H19FN6S
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1csnn1
InChIInChI=1S/C13H19FN6S/c1-19-12(2-3-16-19)8-20-7-10(14)4-13(20)6-15-5-11-9-21-18-17-11/h2-3,9-10,13,15H,4-8H2,1H3/t10-,13-/m0/s1
InChIKeyDXNDQIWACUHMNA-GWCFXTLKSA-N
XLogP0.97
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiadiazol-5-amine
CID 55045059
N-propyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiadiazol-5-amine
CID 62195596
4-[[4-[3-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]thiadiazole
CID 75499503
[(2S,4S)-4-fluoro-1-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl]methanamine
CID 119030856
([(2S,4S)-4-Fluoro-1-[(1-methyl-1h-pyrazol-5-yl)methyl]pyrrolidin-2-yl]methyl)(methyl)amine
CID 119030857
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 120905358
{4-fluoro-1-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}methanamine
CID 122360325
{[4-fluoro-1-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl]methyl}(methyl)amine
CID 122360340
[(2S,4R)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methanamine
CID 124298080
1-[(2S,4R)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124299525
[(2R,4R)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methanamine
CID 124299857
[(2R,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methanamine
CID 124299858

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine (CID 128970002) is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine is Cn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1csnn1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The InChIKey is DXNDQIWACUHMNA-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H19FN6S/c1-19-12(2-3-16-19)8-20-7-10(14)4-13(20)6-15-5-11-9-21-18-17-11/h2-3,9-10,13,15H,4-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine has a molecular weight of 310.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiadiazol-4-ylmethyl)methanamine is sourced from PubChem (CID 128970002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).