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

C21H22F3N5O — CID 45273573

IUPAC6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIInChI=1S/C21H22F3N5O/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(30)29-5-1-2-16(29)12-28-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2,(H,27,28)/t15-,16+/m1/s1
InChIKeyBUNAAXHJTQLZBX-CVEARBPZSA-N
MW417.44 g/mol
LogP2.73
Rot. Bonds7

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

6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 45273573) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
PubChem CID45273573
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIInChI=1S/C21H22F3N5O/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(30)29-5-1-2-16(29)12-28-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2,(H,27,28)/t15-,16+/m1/s1
InChIKeyBUNAAXHJTQLZBX-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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Related Compounds

6-((2-((2-((2S)-2-Cyano-1-pyrrolidinyl)-2-oxoethyl)amino)ethyl)amino)-3-pyridinecarbonitrile
CID 9796290
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
6-((3S,5S)-5-((S)-2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-ylamino)nicotinonitrile
CID 44400445
(2S)-2-(2-chlorophenyl)-2-(N-[2-[(2S)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-3,5-difluoroanilino)-N-(3,3-difluorocyclobutyl)acetamide
CID 140267826
(2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-cyano-pyridin-2-yl)piperidin-4-yl)glycyl)pyrrolidine-2-carbonitrile
CID 16090844
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
4-phenyl-N-(2-pyridinyl)butanamide
CID 836507
N-(5-methylpyridin-2-yl)-4-phenylbutanamide
CID 838086
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
1-[(2S)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 9915804
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 10072971
1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10111288

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile (CID 45273573) is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile is N#Cc1ccc(NC[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]methylamino]pyridine-3-carbonitrile?
The InChIKey is BUNAAXHJTQLZBX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-17-9-19(24)18(23)7-14(17)6-15(26)8-21(30)29-5-1-2-16(29)12-28-20-4-3-13(10-25)11-27-20/h3-4,7,9,11,15-16H,1-2,5-6,8,12,26H2,(H,27,28)/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]methylamino]pyridine-3-carbonitrile?
6-[[(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 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 45273573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).