2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

C30H18F6N2O2 — CID 130352878

IUPAC2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
SMILESCc1c(-c2cccc(C(=O)C(F)(F)F)c2)cc(-n2ccc3cnccc32)cc1-c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C30H18F6N2O2/c1-17-24(18-4-2-6-20(12-18)27(39)29(31,32)33)14-23(38-11-9-22-16-37-10-8-26(22)38)15-25(17)19-5-3-7-21(13-19)28(40)30(34,35)36/h2-16H,1H3
InChIKeyQGCXMOHEWDEAGN-UHFFFAOYSA-N
MW552.47 g/mol
LogP8.16
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (PubChem CID 130352878) has the molecular formula C30H18F6N2O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
PubChem CID130352878
Molecular FormulaC30H18F6N2O2
Molecular Weight552.47 g/mol
Exact Mass552.13
IUPAC Name2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
SMILESCc1c(-c2cccc(C(=O)C(F)(F)F)c2)cc(-n2ccc3cnccc32)cc1-c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C30H18F6N2O2/c1-17-24(18-4-2-6-20(12-18)27(39)29(31,32)33)14-23(38-11-9-22-16-37-10-8-26(22)38)15-25(17)19-5-3-7-21(13-19)28(40)30(34,35)36/h2-16H,1H3
InChIKeyQGCXMOHEWDEAGN-UHFFFAOYSA-N
XLogP8.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (CID 130352878) is 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is Cc1c(-c2cccc(C(=O)C(F)(F)F)c2)cc(-n2ccc3cnccc32)cc1-c1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The InChIKey is QGCXMOHEWDEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O2/c1-17-24(18-4-2-6-20(12-18)27(39)29(31,32)33)14-23(38-11-9-22-16-37-10-8-26(22)38)15-25(17)19-5-3-7-21(13-19)28(40)30(34,35)36/h2-16H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone has a molecular weight of 552.47 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[2-methyl-5-pyrrolo[3,2-c]pyridin-1-yl-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 130352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).