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

C20H22F4N4O — CID 45273581

IUPAC(3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H22F4N4O/c21-13-3-4-19(26-10-13)27-11-15-2-1-5-28(15)20(29)8-14(25)6-12-7-17(23)18(24)9-16(12)22/h3-4,7,9-10,14-15H,1-2,5-6,8,11,25H2,(H,26,27)/t14-,15+/m1/s1
InChIKeyAOUDOGUHRQTOKF-CABCVRRESA-N
MW410.42 g/mol
LogP3.00
Rot. Bonds7

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

(3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45273581) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45273581
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name(3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H22F4N4O/c21-13-3-4-19(26-10-13)27-11-15-2-1-5-28(15)20(29)8-14(25)6-12-7-17(23)18(24)9-16(12)22/h3-4,7,9-10,14-15H,1-2,5-6,8,11,25H2,(H,26,27)/t14-,15+/m1/s1
InChIKeyAOUDOGUHRQTOKF-CABCVRRESA-N
XLogP3.00
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45273581) is (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-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-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is AOUDOGUHRQTOKF-CABCVRRESA-N. The full InChI is InChI=1S/C20H22F4N4O/c21-13-3-4-19(26-10-13)27-11-15-2-1-5-28(15)20(29)8-14(25)6-12-7-17(23)18(24)9-16(12)22/h3-4,7,9-10,14-15H,1-2,5-6,8,11,25H2,(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 410.42 g/mol, XLogP of 3.00, 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-[[(5-fluoro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45273581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).