N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide

C23H23BrF3N3O — CID 71225687

IUPACN-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide
SMILESCCc1ccc2c(Br)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1
InChIInChI=1S/C23H23BrF3N3O/c1-3-17-8-9-18-19(24)13-30(21(18)28-17)20-10-7-16(23(25,26)27)11-15(20)12-29(4-2)22(31)14-5-6-14/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyKQHKPWSEIPBBSI-UHFFFAOYSA-N
MW494.36 g/mol
LogP6.13
Rot. Bonds6

About N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide

N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide (PubChem CID 71225687) has the molecular formula C23H23BrF3N3O and a molecular weight of 494.36 g/mol. Its IUPAC name is N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide
PubChem CID71225687
Molecular FormulaC23H23BrF3N3O
Molecular Weight494.36 g/mol
Exact Mass493.10
IUPAC NameN-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide
SMILESCCc1ccc2c(Br)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1
InChIInChI=1S/C23H23BrF3N3O/c1-3-17-8-9-18-19(24)13-30(21(18)28-17)20-10-7-16(23(25,26)27)11-15(20)12-29(4-2)22(31)14-5-6-14/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyKQHKPWSEIPBBSI-UHFFFAOYSA-N
XLogP6.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide?
The IUPAC name of N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide (CID 71225687) is N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide.
What is the SMILES notation for N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide?
The canonical SMILES for N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide is CCc1ccc2c(Br)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1.
What is the InChIKey of N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide?
The InChIKey is KQHKPWSEIPBBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3O/c1-3-17-8-9-18-19(24)13-30(21(18)28-17)20-10-7-16(23(25,26)27)11-15(20)12-29(4-2)22(31)14-5-6-14/h7-11,13-14H,3-6,12H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide?
N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide has a molecular weight of 494.36 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-6-ethylpyrrolo[2,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-N-ethylcyclopropanecarboxamide is sourced from PubChem (CID 71225687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).