1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine

C27H20F3N3O — CID 71728624

IUPAC1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine
SMILESCn1c(-c2cccc(C(F)(F)F)c2)cc2cnc(Nc3cccc(Oc4ccccc4)c3)cc21
InChIInChI=1S/C27H20F3N3O/c1-33-24(18-7-5-8-20(13-18)27(28,29)30)14-19-17-31-26(16-25(19)33)32-21-9-6-12-23(15-21)34-22-10-3-2-4-11-22/h2-17H,1H3,(H,31,32)
InChIKeyBUBDYHHDOJZVQM-UHFFFAOYSA-N
MW459.47 g/mol
LogP7.80
Rot. Bonds5

About 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine

1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine (PubChem CID 71728624) has the molecular formula C27H20F3N3O and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound Name1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine
PubChem CID71728624
Molecular FormulaC27H20F3N3O
Molecular Weight459.47 g/mol
Exact Mass459.16
IUPAC Name1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine
SMILESCn1c(-c2cccc(C(F)(F)F)c2)cc2cnc(Nc3cccc(Oc4ccccc4)c3)cc21
InChIInChI=1S/C27H20F3N3O/c1-33-24(18-7-5-8-20(13-18)27(28,29)30)14-19-17-31-26(16-25(19)33)32-21-9-6-12-23(15-21)34-22-10-3-2-4-11-22/h2-17H,1H3,(H,31,32)
InChIKeyBUBDYHHDOJZVQM-UHFFFAOYSA-N
XLogP7.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine (CID 71728624) is 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine is Cn1c(-c2cccc(C(F)(F)F)c2)cc2cnc(Nc3cccc(Oc4ccccc4)c3)cc21.
What is the InChIKey of 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is BUBDYHHDOJZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O/c1-33-24(18-7-5-8-20(13-18)27(28,29)30)14-19-17-31-26(16-25(19)33)32-21-9-6-12-23(15-21)34-22-10-3-2-4-11-22/h2-17H,1H3,(H,31,32).
What are the key properties of 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine?
1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 459.47 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 71728624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).