(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C17H17F6N5O — CID 147220187

IUPAC(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=CCC(F)=C(F)C=C1F
InChIInChI=1S/C17H17F6N5O/c18-11-2-1-9(12(19)7-13(11)20)5-10(24)6-15(29)27-3-4-28-14(8-27)25-26-16(28)17(21,22)23/h1,7,10H,2-6,8,24H2/t10-/m1/s1
InChIKeyCGXLQHBAWDGYBR-SNVBAGLBSA-N
MW421.35 g/mol
LogP3.08
Rot. Bonds4

About (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 147220187) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID147220187
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Name(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=CCC(F)=C(F)C=C1F
InChIInChI=1S/C17H17F6N5O/c18-11-2-1-9(12(19)7-13(11)20)5-10(24)6-15(29)27-3-4-28-14(8-27)25-26-16(28)17(21,22)23/h1,7,10H,2-6,8,24H2/t10-/m1/s1
InChIKeyCGXLQHBAWDGYBR-SNVBAGLBSA-N
XLogP3.08
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 147220187) is (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=CCC(F)=C(F)C=C1F.
What is the InChIKey of (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is CGXLQHBAWDGYBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17F6N5O/c18-11-2-1-9(12(19)7-13(11)20)5-10(24)6-15(29)27-3-4-28-14(8-27)25-26-16(28)17(21,22)23/h1,7,10H,2-6,8,24H2/t10-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 421.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 147220187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).