5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C16H10BrF3N4O — CID 122654320

IUPAC5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCc1c(Br)c2ccc(C(F)(F)F)nc2n1-c1cnc2c(c1)CC(=O)N2
InChIInChI=1S/C16H10BrF3N4O/c1-7-13(17)10-2-3-11(16(18,19)20)22-15(10)24(7)9-4-8-5-12(25)23-14(8)21-6-9/h2-4,6H,5H2,1H3,(H,21,23,25)
InChIKeyAHWBBWXNKNRPJG-UHFFFAOYSA-N
MW411.18 g/mol
LogP4.00
Rot. Bonds1

About 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 122654320) has the molecular formula C16H10BrF3N4O and a molecular weight of 411.18 g/mol. Its IUPAC name is 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID122654320
Molecular FormulaC16H10BrF3N4O
Molecular Weight411.18 g/mol
Exact Mass410.00
IUPAC Name5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCc1c(Br)c2ccc(C(F)(F)F)nc2n1-c1cnc2c(c1)CC(=O)N2
InChIInChI=1S/C16H10BrF3N4O/c1-7-13(17)10-2-3-11(16(18,19)20)22-15(10)24(7)9-4-8-5-12(25)23-14(8)21-6-9/h2-4,6H,5H2,1H3,(H,21,23,25)
InChIKeyAHWBBWXNKNRPJG-UHFFFAOYSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 122654320) is 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is Cc1c(Br)c2ccc(C(F)(F)F)nc2n1-c1cnc2c(c1)CC(=O)N2.
What is the InChIKey of 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is AHWBBWXNKNRPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N4O/c1-7-13(17)10-2-3-11(16(18,19)20)22-15(10)24(7)9-4-8-5-12(25)23-14(8)21-6-9/h2-4,6H,5H2,1H3,(H,21,23,25).
What are the key properties of 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 411.18 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 122654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).