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

C21H21F3N4O2 — CID 45272664

IUPAC2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C21H21F3N4O2/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-21(29)28-5-1-2-16(28)12-30-20-6-13(11-25)3-4-27-20/h3-4,6,8,10,15-16H,1-2,5,7,9,12,26H2/t15-,16+/m1/s1
InChIKeyHQWMAFCDWCDARE-CVEARBPZSA-N
MW418.42 g/mol
LogP2.70
Rot. Bonds7

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

2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile (PubChem CID 45272664) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile
PubChem CID45272664
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C21H21F3N4O2/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-21(29)28-5-1-2-16(28)12-30-20-6-13(11-25)3-4-27-20/h3-4,6,8,10,15-16H,1-2,5,7,9,12,26H2/t15-,16+/m1/s1
InChIKeyHQWMAFCDWCDARE-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 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile (CID 45272664) is 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile is N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile?
The InChIKey is HQWMAFCDWCDARE-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-21(29)28-5-1-2-16(28)12-30-20-6-13(11-25)3-4-27-20/h3-4,6,8,10,15-16H,1-2,5,7,9,12,26H2/t15-,16+/m1/s1.
What are the key properties of 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile?
2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-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 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 45272664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).