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

C20H18F3N5O — CID 71731272

IUPAC2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N5O/c1-10-17(28-19(6-7-19)20(21,22)23)27-16-11(3-2-4-14(16)25-10)15-9-12-13(26-15)5-8-24-18(12)29/h2-4,9,26H,5-8H2,1H3,(H,24,29)(H,27,28)
InChIKeyZHCCGWZBLZBPDY-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.73
Rot. Bonds3

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

2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71731272) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71731272
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N5O/c1-10-17(28-19(6-7-19)20(21,22)23)27-16-11(3-2-4-14(16)25-10)15-9-12-13(26-15)5-8-24-18(12)29/h2-4,9,26H,5-8H2,1H3,(H,24,29)(H,27,28)
InChIKeyZHCCGWZBLZBPDY-UHFFFAOYSA-N
XLogP3.73
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.73
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-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71731272) is 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1(C(F)(F)F)CC1.
What is the InChIKey of 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is ZHCCGWZBLZBPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-10-17(28-19(6-7-19)20(21,22)23)27-16-11(3-2-4-14(16)25-10)15-9-12-13(26-15)5-8-24-18(12)29/h2-4,9,26H,5-8H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-methyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 401.39 g/mol, XLogP of 3.73, 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-[[1-(trifluoromethyl)cyclopropyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71731272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).