N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide

C17H29FN4O3S — CID 11570569

IUPACN-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C17H29FN4O3S/c1-2-3-6-26(24,25)21-10-13-4-5-15(7-13)20-11-17(23)22-12-14(18)8-16(22)9-19/h13-16,20-21H,2-8,10-12H2,1H3/t13-,14-,15+,16-/m0/s1
InChIKeyZKUYOMADZDPKOF-JONQDZQNSA-N
MW388.51 g/mol
LogP0.93
Rot. Bonds9

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

N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide (PubChem CID 11570569) 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]cyclopentyl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
PubChem CID11570569
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]cyclopentyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C17H29FN4O3S/c1-2-3-6-26(24,25)21-10-13-4-5-15(7-13)20-11-17(23)22-12-14(18)8-16(22)9-19/h13-16,20-21H,2-8,10-12H2,1H3/t13-,14-,15+,16-/m0/s1
InChIKeyZKUYOMADZDPKOF-JONQDZQNSA-N
XLogP0.93
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]cyclopentyl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide (CID 11570569) is N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.
What is the InChIKey of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide?
The InChIKey is ZKUYOMADZDPKOF-JONQDZQNSA-N. The full InChI is InChI=1S/C17H29FN4O3S/c1-2-3-6-26(24,25)21-10-13-4-5-15(7-13)20-11-17(23)22-12-14(18)8-16(22)9-19/h13-16,20-21H,2-8,10-12H2,1H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide?
N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide has a molecular weight of 388.51 g/mol, XLogP of 0.93, 9 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]cyclopentyl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 11570569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).