N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide

C13H17FN6OS — CID 128966967

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cnns2)cn1
InChIInChI=1S/C13H17FN6OS/c1-19-6-9(3-17-19)7-20-8-10(14)2-11(20)4-15-13(21)12-5-16-18-22-12/h3,5-6,10-11H,2,4,7-8H2,1H3,(H,15,21)/t10-,11-/m0/s1
InChIKeyOSKTYYLTCNDGGD-QWRGUYRKSA-N
MW324.39 g/mol
LogP0.61
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide (PubChem CID 128966967) has the molecular formula C13H17FN6OS and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide
PubChem CID128966967
Molecular FormulaC13H17FN6OS
Molecular Weight324.39 g/mol
Exact Mass324.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cnns2)cn1
InChIInChI=1S/C13H17FN6OS/c1-19-6-9(3-17-19)7-20-8-10(14)2-11(20)4-15-13(21)12-5-16-18-22-12/h3,5-6,10-11H,2,4,7-8H2,1H3,(H,15,21)/t10-,11-/m0/s1
InChIKeyOSKTYYLTCNDGGD-QWRGUYRKSA-N
XLogP0.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide (CID 128966967) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide is Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cnns2)cn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide?
The InChIKey is OSKTYYLTCNDGGD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17FN6OS/c1-19-6-9(3-17-19)7-20-8-10(14)2-11(20)4-15-13(21)12-5-16-18-22-12/h3,5-6,10-11H,2,4,7-8H2,1H3,(H,15,21)/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 128966967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).