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

C19H22F3N5O — CID 45267531

IUPAC(3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O/c20-15-10-17(22)16(21)8-12(15)7-13(23)9-18(28)27-6-1-3-14(27)11-26-19-24-4-2-5-25-19/h2,4-5,8,10,13-14H,1,3,6-7,9,11,23H2,(H,24,25,26)/t13-,14+/m1/s1
InChIKeyDWDQEEKCGYZRIY-KGLIPLIRSA-N
MW393.41 g/mol
LogP2.26
Rot. Bonds7

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

(3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45267531) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45267531
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O/c20-15-10-17(22)16(21)8-12(15)7-13(23)9-18(28)27-6-1-3-14(27)11-26-19-24-4-2-5-25-19/h2,4-5,8,10,13-14H,1,3,6-7,9,11,23H2,(H,24,25,26)/t13-,14+/m1/s1
InChIKeyDWDQEEKCGYZRIY-KGLIPLIRSA-N
XLogP2.26
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.26
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-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45267531) is (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is DWDQEEKCGYZRIY-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-15-10-17(22)16(21)8-12(15)7-13(23)9-18(28)27-6-1-3-14(27)11-26-19-24-4-2-5-25-19/h2,4-5,8,10,13-14H,1,3,6-7,9,11,23H2,(H,24,25,26)/t13-,14+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 393.41 g/mol, XLogP of 2.26, 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-[(pyrimidin-2-ylamino)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).