2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C18H16F3N5O — CID 71730368

IUPAC2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NCC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-9-16(23-8-18(19,20)21)26-15-10(3-2-4-13(15)24-9)14-7-11-12(25-14)5-6-22-17(11)27/h2-4,7,25H,5-6,8H2,1H3,(H,22,27)(H,23,26)
InChIKeyDTQJEAKNKGKTFD-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.19
Rot. Bonds3

About 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71730368) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71730368
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NCC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-9-16(23-8-18(19,20)21)26-15-10(3-2-4-13(15)24-9)14-7-11-12(25-14)5-6-22-17(11)27/h2-4,7,25H,5-6,8H2,1H3,(H,22,27)(H,23,26)
InChIKeyDTQJEAKNKGKTFD-UHFFFAOYSA-N
XLogP3.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71730368) is 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NCC(F)(F)F.
What is the InChIKey of 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is DTQJEAKNKGKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-9-16(23-8-18(19,20)21)26-15-10(3-2-4-13(15)24-9)14-7-11-12(25-14)5-6-22-17(11)27/h2-4,7,25H,5-6,8H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 375.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(2,2,2-trifluoroethylamino)quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71730368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).