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

C19H31FN6O4S — CID 87402085

IUPAC(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCN(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@]1(C)CC[C@@H](n2cncn2)C1(C)C.CS(=O)(=O)O
InChIInChI=1S/C18H27FN6O.CH4O3S/c1-17(2)15(25-12-21-11-22-25)5-6-18(17,3)23(4)10-16(26)24-9-13(19)7-14(24)8-20;1-5(2,3)4/h11-15H,5-7,9-10H2,1-4H3;1H3,(H,2,3,4)/t13-,14-,15+,18-;/m0./s1
InChIKeyKHSMPJJJDLNWCI-YUPAMNOBSA-N
MW458.56 g/mol
LogP1.30
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (PubChem CID 87402085) has the molecular formula C19H31FN6O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
PubChem CID87402085
Molecular FormulaC19H31FN6O4S
Molecular Weight458.56 g/mol
Exact Mass458.21
IUPAC Name(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCN(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@]1(C)CC[C@@H](n2cncn2)C1(C)C.CS(=O)(=O)O
InChIInChI=1S/C18H27FN6O.CH4O3S/c1-17(2)15(25-12-21-11-22-25)5-6-18(17,3)23(4)10-16(26)24-9-13(19)7-14(24)8-20;1-5(2,3)4/h11-15H,5-7,9-10H2,1-4H3;1H3,(H,2,3,4)/t13-,14-,15+,18-;/m0./s1
InChIKeyKHSMPJJJDLNWCI-YUPAMNOBSA-N
XLogP1.30
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (CID 87402085) is (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is CN(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@]1(C)CC[C@@H](n2cncn2)C1(C)C.CS(=O)(=O)O.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The InChIKey is KHSMPJJJDLNWCI-YUPAMNOBSA-N. The full InChI is InChI=1S/C18H27FN6O.CH4O3S/c1-17(2)15(25-12-21-11-22-25)5-6-18(17,3)23(4)10-16(26)24-9-13(19)7-14(24)8-20;1-5(2,3)4/h11-15H,5-7,9-10H2,1-4H3;1H3,(H,2,3,4)/t13-,14-,15+,18-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid has a molecular weight of 458.56 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 87402085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).