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Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C21H27F3N4 — CID 143864725

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC.CC.Cc1cnc2[nH]cc(C(F)(F)F)c2c1.Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C9H7F3N2.C8H8N2.2C2H6/c1-5-2-6-7(9(10,11)12)4-14-8(6)13-3-5;1-6-4-7-2-3-9-8(7)10-5-6;2*1-2/h2-4H,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-2H3
InChIKeyMDZMQHQZHHCODL-UHFFFAOYSA-N
MW392.47 g/mol
LogP6.81
Rot. Bonds

About Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143864725) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound NameEthane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID143864725
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Nameethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC.CC.Cc1cnc2[nH]cc(C(F)(F)F)c2c1.Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C9H7F3N2.C8H8N2.2C2H6/c1-5-2-6-7(9(10,11)12)4-14-8(6)13-3-5;1-6-4-7-2-3-9-8(7)10-5-6;2*1-2/h2-4H,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-2H3
InChIKeyMDZMQHQZHHCODL-UHFFFAOYSA-N
XLogP6.81
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 143864725) is ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is CC.CC.Cc1cnc2[nH]cc(C(F)(F)F)c2c1.Cc1cnc2[nH]ccc2c1.
What is the InChIKey of Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MDZMQHQZHHCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2.C8H8N2.2C2H6/c1-5-2-6-7(9(10,11)12)4-14-8(6)13-3-5;1-6-4-7-2-3-9-8(7)10-5-6;2*1-2/h2-4H,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-2H3.
What are the key properties of Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 392.47 g/mol, XLogP of 6.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143864725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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