(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one

C19H22F3N5O2 — CID 23646452

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)27-6-1-3-24-19(29)17(27)11-26-5-2-4-25-26/h2,4-5,8,10,13,17H,1,3,6-7,9,11,23H2,(H,24,29)/t13-,17-/m1/s1
InChIKeyFTLUUVBGZIXRRD-CXAGYDPISA-N
MW409.41 g/mol
LogP0.98
Rot. Bonds6

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one (PubChem CID 23646452) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one
PubChem CID23646452
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)27-6-1-3-24-19(29)17(27)11-26-5-2-4-25-26/h2,4-5,8,10,13,17H,1,3,6-7,9,11,23H2,(H,24,29)/t13-,17-/m1/s1
InChIKeyFTLUUVBGZIXRRD-CXAGYDPISA-N
XLogP0.98
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 50.98
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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one (CID 23646452) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one is N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is FTLUUVBGZIXRRD-CXAGYDPISA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)27-6-1-3-24-19(29)17(27)11-26-5-2-4-25-26/h2,4-5,8,10,13,17H,1,3,6-7,9,11,23H2,(H,24,29)/t13-,17-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 409.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyrazol-1-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23646452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).