N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide

C17H29FN4O3S — CID 46851305

IUPACN-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide
SMILESCC1(C)[C@@H](CNS(C)(=O)=O)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H29FN4O3S/c1-16(2)12(9-21-26(4,24)25)5-6-17(16,3)20-10-15(23)22-11-13(18)7-14(22)8-19/h12-14,20-21H,5-7,9-11H2,1-4H3/t12-,13+,14+,17-/m1/s1
InChIKeyLIHZBTZBYRZUFR-XJIUQZFPSA-N
MW388.51 g/mol
LogP0.78
Rot. Bonds6

About N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide

N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide (PubChem CID 46851305) has the molecular formula C17H29FN4O3S and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide
PubChem CID46851305
Molecular FormulaC17H29FN4O3S
Molecular Weight388.51 g/mol
Exact Mass388.19
IUPAC NameN-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide
SMILESCC1(C)[C@@H](CNS(C)(=O)=O)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H29FN4O3S/c1-16(2)12(9-21-26(4,24)25)5-6-17(16,3)20-10-15(23)22-11-13(18)7-14(22)8-19/h12-14,20-21H,5-7,9-11H2,1-4H3/t12-,13+,14+,17-/m1/s1
InChIKeyLIHZBTZBYRZUFR-XJIUQZFPSA-N
XLogP0.78
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide (CID 46851305) is N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide is CC1(C)[C@@H](CNS(C)(=O)=O)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide?
The InChIKey is LIHZBTZBYRZUFR-XJIUQZFPSA-N. The full InChI is InChI=1S/C17H29FN4O3S/c1-16(2)12(9-21-26(4,24)25)5-6-17(16,3)20-10-15(23)22-11-13(18)7-14(22)8-19/h12-14,20-21H,5-7,9-11H2,1-4H3/t12-,13+,14+,17-/m1/s1.
What are the key properties of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide?
N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide has a molecular weight of 388.51 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]methanesulfonamide is sourced from PubChem (CID 46851305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).