(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C17H16ClF3N4O3 — CID 90913592

IUPAC(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESC[C@@]1(N)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C17H16ClF3N4O3/c1-16(22)6-10(15(27)28)25-11(16)12(18)24-13(14(25)26)23-7-8-3-2-4-9(5-8)17(19,20)21/h2-5,10H,6-7,22H2,1H3,(H,23,24)(H,27,28)/t10-,16+/m0/s1
InChIKeyNIIQHBBYQYUBPS-MGPLVRAMSA-N
MW416.79 g/mol
LogP2.73
Rot. Bonds4

About (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90913592) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90913592
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESC[C@@]1(N)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C17H16ClF3N4O3/c1-16(22)6-10(15(27)28)25-11(16)12(18)24-13(14(25)26)23-7-8-3-2-4-9(5-8)17(19,20)21/h2-5,10H,6-7,22H2,1H3,(H,23,24)(H,27,28)/t10-,16+/m0/s1
InChIKeyNIIQHBBYQYUBPS-MGPLVRAMSA-N
XLogP2.73
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90913592) is (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is C[C@@]1(N)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCc1cccc(C(F)(F)F)c1)c2=O.
What is the InChIKey of (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is NIIQHBBYQYUBPS-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c1-16(22)6-10(15(27)28)25-11(16)12(18)24-13(14(25)26)23-7-8-3-2-4-9(5-8)17(19,20)21/h2-5,10H,6-7,22H2,1H3,(H,23,24)(H,27,28)/t10-,16+/m0/s1.
What are the key properties of (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 416.79 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-8-amino-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90913592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).