(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid

C16H25FN6O4S — CID 46241183

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H21FN6O.CH4O3S/c16-12-4-14(5-17)22(8-12)15(23)6-19-13-2-1-11(3-13)7-21-10-18-9-20-21;1-5(2,3)4/h9-14,19H,1-4,6-8H2;1H3,(H,2,3,4)/t11-,12-,13+,14-;/m0./s1
InChIKeyIAWFHPXSNMKWIL-QVYXHAGSSA-N
MW416.48 g/mol
LogP0.00
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid

(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (PubChem CID 46241183) has the molecular formula C16H25FN6O4S and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
PubChem CID46241183
Molecular FormulaC16H25FN6O4S
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H21FN6O.CH4O3S/c16-12-4-14(5-17)22(8-12)15(23)6-19-13-2-1-11(3-13)7-21-10-18-9-20-21;1-5(2,3)4/h9-14,19H,1-4,6-8H2;1H3,(H,2,3,4)/t11-,12-,13+,14-;/m0./s1
InChIKeyIAWFHPXSNMKWIL-QVYXHAGSSA-N
XLogP0.00
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (CID 46241183) is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is CS(=O)(=O)O.N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The InChIKey is IAWFHPXSNMKWIL-QVYXHAGSSA-N. The full InChI is InChI=1S/C15H21FN6O.CH4O3S/c16-12-4-14(5-17)22(8-12)15(23)6-19-13-2-1-11(3-13)7-21-10-18-9-20-21;1-5(2,3)4/h9-14,19H,1-4,6-8H2;1H3,(H,2,3,4)/t11-,12-,13+,14-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 46241183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).