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

C22H24F3N5O — CID 45271791

IUPAC6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIInChI=1S/C22H24F3N5O/c1-29(21-5-4-14(11-26)12-28-21)13-17-3-2-6-30(17)22(31)9-16(27)7-15-8-19(24)20(25)10-18(15)23/h4-5,8,10,12,16-17H,2-3,6-7,9,13,27H2,1H3/t16-,17+/m1/s1
InChIKeyXEFAKHLQYOJTSO-SJORKVTESA-N
MW431.46 g/mol
LogP2.76
Rot. Bonds7

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

6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile (PubChem CID 45271791) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
PubChem CID45271791
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIInChI=1S/C22H24F3N5O/c1-29(21-5-4-14(11-26)12-28-21)13-17-3-2-6-30(17)22(31)9-16(27)7-15-8-19(24)20(25)10-18(15)23/h4-5,8,10,12,16-17H,2-3,6-7,9,13,27H2,1H3/t16-,17+/m1/s1
InChIKeyXEFAKHLQYOJTSO-SJORKVTESA-N
XLogP2.76
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.76
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]methyl-methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile (CID 45271791) is 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-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]methyl-methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile is CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1.
What is the InChIKey of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile?
The InChIKey is XEFAKHLQYOJTSO-SJORKVTESA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-29(21-5-4-14(11-26)12-28-21)13-17-3-2-6-30(17)22(31)9-16(27)7-15-8-19(24)20(25)10-18(15)23/h4-5,8,10,12,16-17H,2-3,6-7,9,13,27H2,1H3/t16-,17+/m1/s1.
What are the key properties of 6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile?
6-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile has a molecular weight of 431.46 g/mol, XLogP of 2.76, 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]methyl-methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 45271791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).