molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride

C15H25FN6O — CID 164588371

IUPACmolecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
SMILESF.N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1.[H][H]
InChIInChI=1S/C15H22N6O.FH.H2/c16-7-14-2-1-5-21(14)15(22)8-18-13-4-3-12(6-13)9-20-11-17-10-19-20;;/h10-14,18H,1-6,8-9H2;2*1H/t12-,13+,14-;;/m0../s1
InChIKeyFCKPAHRGMIYCKB-LBQKQKPTSA-N
MW324.40 g/mol
LogP0.95
Rot. Bonds5

About molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride

molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride (PubChem CID 164588371) has the molecular formula C15H25FN6O and a molecular weight of 324.40 g/mol. Its IUPAC name is molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride.

Molecular Properties

Compound Namemolecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
PubChem CID164588371
Molecular FormulaC15H25FN6O
Molecular Weight324.40 g/mol
Exact Mass324.21
IUPAC Namemolecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
SMILESF.N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1.[H][H]
InChIInChI=1S/C15H22N6O.FH.H2/c16-7-14-2-1-5-21(14)15(22)8-18-13-4-3-12(6-13)9-20-11-17-10-19-20;;/h10-14,18H,1-6,8-9H2;2*1H/t12-,13+,14-;;/m0../s1
InChIKeyFCKPAHRGMIYCKB-LBQKQKPTSA-N
XLogP0.95
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride?
The IUPAC name of molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride (CID 164588371) is molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride.
What is the SMILES notation for molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride?
The canonical SMILES for molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride is F.N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1.[H][H].
What is the InChIKey of molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride?
The InChIKey is FCKPAHRGMIYCKB-LBQKQKPTSA-N. The full InChI is InChI=1S/C15H22N6O.FH.H2/c16-7-14-2-1-5-21(14)15(22)8-18-13-4-3-12(6-13)9-20-11-17-10-19-20;;/h10-14,18H,1-6,8-9H2;2*1H/t12-,13+,14-;;/m0../s1.
What are the key properties of molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride?
molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride has a molecular weight of 324.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride is sourced from PubChem (CID 164588371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).