(3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H22F6N4O — CID 45267530

About (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45267530) has the molecular formula C21H22F6N4O and a molecular weight of 460.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 45267530
• Molecular Formula: C21H22F6N4O
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.17
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C21H22F6N4O/c22-16-9-18(24)17(23)7-12(16)6-13(28)8-20(32)31-5-1-2-15(31)11-29-14-3-4-19(30-10-14)21(25,26)27/h3-4,7,9-10,13,15,29H,1-2,5-6,8,11,28H2/t13-,15+/m1/s1
• InChIKey: JUMMJPACZXTMNS-HIFRSBDPSA-N
• XLogP: 3.88
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45267530) is (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is JUMMJPACZXTMNS-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H22F6N4O/c22-16-9-18(24)17(23)7-12(16)6-13(28)8-20(32)31-5-1-2-15(31)11-29-14-3-4-19(30-10-14)21(25,26)27/h3-4,7,9-10,13,15,29H,1-2,5-6,8,11,28H2/t13-,15+/m1/s1.

What are the key properties of (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 460.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).