N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide

C17H21FN4O2S — CID 128972419

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C17H21FN4O2S/c1-20(17(24)15-5-6-16(23)21(2)19-15)10-13-8-12(18)9-22(13)11-14-4-3-7-25-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZELAOOPGRWPYOR-STQMWFEESA-N
MW364.45 g/mol
LogP1.53
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide (PubChem CID 128972419) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide
PubChem CID128972419
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C17H21FN4O2S/c1-20(17(24)15-5-6-16(23)21(2)19-15)10-13-8-12(18)9-22(13)11-14-4-3-7-25-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZELAOOPGRWPYOR-STQMWFEESA-N
XLogP1.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide (CID 128972419) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccc(=O)n(C)n1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide?
The InChIKey is ZELAOOPGRWPYOR-STQMWFEESA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-20(17(24)15-5-6-16(23)21(2)19-15)10-13-8-12(18)9-22(13)11-14-4-3-7-25-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 128972419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).