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

C19H21F4N5O — CID 45270108

IUPAC(3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H21F4N5O/c20-12-8-25-19(26-9-12)27-10-14-2-1-3-28(14)18(29)6-13(24)4-11-5-16(22)17(23)7-15(11)21/h5,7-9,13-14H,1-4,6,10,24H2,(H,25,26,27)/t13-,14+/m1/s1
InChIKeyFYJPPDTZOPGILJ-KGLIPLIRSA-N
MW411.40 g/mol
LogP2.40
Rot. Bonds7

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

(3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45270108) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45270108
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name(3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H21F4N5O/c20-12-8-25-19(26-9-12)27-10-14-2-1-3-28(14)18(29)6-13(24)4-11-5-16(22)17(23)7-15(11)21/h5,7-9,13-14H,1-4,6,10,24H2,(H,25,26,27)/t13-,14+/m1/s1
InChIKeyFYJPPDTZOPGILJ-KGLIPLIRSA-N
XLogP2.40
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.40
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 (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45270108) is (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)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-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is FYJPPDTZOPGILJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-12-8-25-19(26-9-12)27-10-14-2-1-3-28(14)18(29)6-13(24)4-11-5-16(22)17(23)7-15(11)21/h5,7-9,13-14H,1-4,6,10,24H2,(H,25,26,27)/t13-,14+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 411.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45270108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).