6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile

C21H21F3N4O2 — CID 45268417

IUPAC6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIInChI=1S/C21H21F3N4O2/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(29)28-5-1-2-16(28)12-30-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2/t15-,16+/m1/s1
InChIKeyPCUWWJNYQGRHFM-CVEARBPZSA-N
MW418.42 g/mol
LogP2.70
Rot. Bonds7

About 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile

6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 45268417) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile
PubChem CID45268417
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIInChI=1S/C21H21F3N4O2/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(29)28-5-1-2-16(28)12-30-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2/t15-,16+/m1/s1
InChIKeyPCUWWJNYQGRHFM-CVEARBPZSA-N
XLogP2.70
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile (CID 45268417) is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile is N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1.
What is the InChIKey of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is PCUWWJNYQGRHFM-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(29)28-5-1-2-16(28)12-30-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2/t15-,16+/m1/s1.
What are the key properties of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile?
6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 418.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 45268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).