(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H26F2N4O2 — CID 24744679

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC/C(=N\OCc1ccc(F)cc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C21H26F2N4O2/c1-14(26-29-13-15-2-5-17(22)6-3-15)16-4-7-19(8-16)25-11-21(28)27-12-18(23)9-20(27)10-24/h2-3,5-6,16,18-20,25H,4,7-9,11-13H2,1H3/b26-14+/t16-,18-,19+,20-/m0/s1
InChIKeyATSRMGAJEZWUDX-QPRVWBNUSA-N
MW404.46 g/mol
LogP2.94
Rot. Bonds7

About (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24744679) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID24744679
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC/C(=N\OCc1ccc(F)cc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C21H26F2N4O2/c1-14(26-29-13-15-2-5-17(22)6-3-15)16-4-7-19(8-16)25-11-21(28)27-12-18(23)9-20(27)10-24/h2-3,5-6,16,18-20,25H,4,7-9,11-13H2,1H3/b26-14+/t16-,18-,19+,20-/m0/s1
InChIKeyATSRMGAJEZWUDX-QPRVWBNUSA-N
XLogP2.94
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone
CID 143531863
4-fluoro-1-[2-[(4-phenylcyclohexyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090367
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090356
1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21090336
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11623906
(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 59383140
N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
CID 11570569
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10177981

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 24744679) is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is C/C(=N\OCc1ccc(F)cc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ATSRMGAJEZWUDX-QPRVWBNUSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-14(26-29-13-15-2-5-17(22)6-3-15)16-4-7-19(8-16)25-11-21(28)27-12-18(23)9-20(27)10-24/h2-3,5-6,16,18-20,25H,4,7-9,11-13H2,1H3/b26-14+/t16-,18-,19+,20-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 404.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24744679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).