1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C27H19F3N2O2 — CID 58758565

IUPAC1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C27H19F3N2O2/c1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2-17H,1H3
InChIKeyPMDTZYPOUMQZNC-UHFFFAOYSA-N
MW460.46 g/mol
LogP7.60
Rot. Bonds5

About 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 58758565) has the molecular formula C27H19F3N2O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID58758565
Molecular FormulaC27H19F3N2O2
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C27H19F3N2O2/c1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2-17H,1H3
InChIKeyPMDTZYPOUMQZNC-UHFFFAOYSA-N
XLogP7.60
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamine
CID 6603792
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
5-(4-Phenoxyphenyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 9870993
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597465
4-[4-(4-Amino-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenoxy]-phenol
CID 19597536
3-[4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 22736235
3,6-Bis(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 134179263
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 58758565) is 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.
What is the InChIKey of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PMDTZYPOUMQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O2/c1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2-17H,1H3.
What are the key properties of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 460.46 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58758565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).