(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile

C16H22FN5O — CID 58154376

IUPAC(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CC[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H22FN5O/c17-14-6-15(7-18)22(9-14)16(23)4-3-12-1-2-13(5-12)8-21-11-19-10-20-21/h10-15H,1-6,8-9H2/t12-,13-,14-,15-/m0/s1
InChIKeyAUWVIZIUGLWUDZ-AJNGGQMLSA-N
MW319.38 g/mol
LogP1.94
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58154376) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID58154376
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CC[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H22FN5O/c17-14-6-15(7-18)22(9-14)16(23)4-3-12-1-2-13(5-12)8-21-11-19-10-20-21/h10-15H,1-6,8-9H2/t12-,13-,14-,15-/m0/s1
InChIKeyAUWVIZIUGLWUDZ-AJNGGQMLSA-N
XLogP1.94
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11623906
CID 88973220
CID 88973220
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
CID 66924170
(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 130315523
molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
CID 164588371
(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24853011
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 70255389
cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
CID 68830379
(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
cis-(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine
CID 59689224
1-[3-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carbonitrile
CID 79085271

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile (CID 58154376) is (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CC[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is AUWVIZIUGLWUDZ-AJNGGQMLSA-N. The full InChI is InChI=1S/C16H22FN5O/c17-14-6-15(7-18)22(9-14)16(23)4-3-12-1-2-13(5-12)8-21-11-19-10-20-21/h10-15H,1-6,8-9H2/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 319.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58154376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).