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

C21H22F3N5O — CID 45267527

IUPAC2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N5O/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-20(30)29-6-2-4-16(29)12-28-21-13(11-25)3-1-5-27-21/h1,3,5,8,10,15-16H,2,4,6-7,9,12,26H2,(H,27,28)/t15-,16+/m1/s1
InChIKeyHYUPCNJXAHVNMI-CVEARBPZSA-N
MW417.44 g/mol
LogP2.73
Rot. Bonds7

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

2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 45267527) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
PubChem CID45267527
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N5O/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-20(30)29-6-2-4-16(29)12-28-21-13(11-25)3-1-5-27-21/h1,3,5,8,10,15-16H,2,4,6-7,9,12,26H2,(H,27,28)/t15-,16+/m1/s1
InChIKeyHYUPCNJXAHVNMI-CVEARBPZSA-N
XLogP2.73
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
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]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile (CID 45267527) is 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile is N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is HYUPCNJXAHVNMI-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-17-10-19(24)18(23)8-14(17)7-15(26)9-20(30)29-6-2-4-16(29)12-28-21-13(11-25)3-1-5-27-21/h1,3,5,8,10,15-16H,2,4,6-7,9,12,26H2,(H,27,28)/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]methylamino]pyridine-3-carbonitrile?
2-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 417.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 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]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 45267527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).