2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid

C19H20ClF3N4O4 — CID 91168761

IUPAC2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NCCc2cccc(CN(C)C(=O)C(F)(F)F)c2)c(=O)n1CC(=O)O
InChIInChI=1S/C19H20ClF3N4O4/c1-11-15(20)25-16(17(30)27(11)10-14(28)29)24-7-6-12-4-3-5-13(8-12)9-26(2)18(31)19(21,22)23/h3-5,8H,6-7,9-10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeySUPJTNFTEZZFIL-UHFFFAOYSA-N
MW460.84 g/mol
LogP2.47
Rot. Bonds8

About 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid

2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid (PubChem CID 91168761) has the molecular formula C19H20ClF3N4O4 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid
PubChem CID91168761
Molecular FormulaC19H20ClF3N4O4
Molecular Weight460.84 g/mol
Exact Mass460.11
IUPAC Name2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NCCc2cccc(CN(C)C(=O)C(F)(F)F)c2)c(=O)n1CC(=O)O
InChIInChI=1S/C19H20ClF3N4O4/c1-11-15(20)25-16(17(30)27(11)10-14(28)29)24-7-6-12-4-3-5-13(8-12)9-26(2)18(31)19(21,22)23/h3-5,8H,6-7,9-10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeySUPJTNFTEZZFIL-UHFFFAOYSA-N
XLogP2.47
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid (CID 91168761) is 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid is Cc1c(Cl)nc(NCCc2cccc(CN(C)C(=O)C(F)(F)F)c2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid?
The InChIKey is SUPJTNFTEZZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4/c1-11-15(20)25-16(17(30)27(11)10-14(28)29)24-7-6-12-4-3-5-13(8-12)9-26(2)18(31)19(21,22)23/h3-5,8H,6-7,9-10H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid?
2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid has a molecular weight of 460.84 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 91168761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).