(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C22H21ClF6N6O — CID 45263687

IUPAC(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H20F6N6O.ClH/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14;/h1-4,8,11,13,18H,5-7,9-10,29H2;1H/t13-,18?;/m1./s1
InChIKeyZQLLFYQKYNSZTJ-VCJQCBJBSA-N
MW534.89 g/mol
LogP3.62
Rot. Bonds6

About (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 45263687) has the molecular formula C22H21ClF6N6O and a molecular weight of 534.89 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID45263687
Molecular FormulaC22H21ClF6N6O
Molecular Weight534.89 g/mol
Exact Mass534.14
IUPAC Name(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H20F6N6O.ClH/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14;/h1-4,8,11,13,18H,5-7,9-10,29H2;1H/t13-,18?;/m1./s1
InChIKeyZQLLFYQKYNSZTJ-VCJQCBJBSA-N
XLogP3.62
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 45263687) is (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is ZQLLFYQKYNSZTJ-VCJQCBJBSA-N. The full InChI is InChI=1S/C22H20F6N6O.ClH/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14;/h1-4,8,11,13,18H,5-7,9-10,29H2;1H/t13-,18?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 534.89 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 45263687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).