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

C14H23FN4O3S — CID 167905486

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H23FN4O3S/c1-17(14(20)10-23(3,21)22)9-13-4-12(15)8-19(13)7-11-5-16-18(2)6-11/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyKQIPORFVPANVBJ-STQMWFEESA-N
MW346.43 g/mol
LogP-0.16
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (PubChem CID 167905486) has the molecular formula C14H23FN4O3S and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
PubChem CID167905486
Molecular FormulaC14H23FN4O3S
Molecular Weight346.43 g/mol
Exact Mass346.15
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H23FN4O3S/c1-17(14(20)10-23(3,21)22)9-13-4-12(15)8-19(13)7-11-5-16-18(2)6-11/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyKQIPORFVPANVBJ-STQMWFEESA-N
XLogP-0.16
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.16
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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (CID 167905486) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The InChIKey is KQIPORFVPANVBJ-STQMWFEESA-N. The full InChI is InChI=1S/C14H23FN4O3S/c1-17(14(20)10-23(3,21)22)9-13-4-12(15)8-19(13)7-11-5-16-18(2)6-11/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide has a molecular weight of 346.43 g/mol, XLogP of -0.16, 6 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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 167905486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).