2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline

C21H16F3N3O — CID 10221556

IUPAC2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCOc1ccc(C2=Nc3cccnc3C2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O/c1-28-20-8-7-13(17-12-18-16(27-17)6-3-9-25-18)10-19(20)26-15-5-2-4-14(11-15)21(22,23)24/h2-11,26H,12H2,1H3
InChIKeyPKQXBMJXAPUFLW-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.53
Rot. Bonds4

About 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline

2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 10221556) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID10221556
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCOc1ccc(C2=Nc3cccnc3C2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O/c1-28-20-8-7-13(17-12-18-16(27-17)6-3-9-25-18)10-19(20)26-15-5-2-4-14(11-15)21(22,23)24/h2-11,26H,12H2,1H3
InChIKeyPKQXBMJXAPUFLW-UHFFFAOYSA-N
XLogP5.53
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344427
5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
CID 10297914
N-[3-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 10158076
7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol
CID 10291289
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 121284743
N-(2-methoxyphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109269412
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
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CID 108955782

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 10221556) is 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline is COc1ccc(C2=Nc3cccnc3C2)cc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is PKQXBMJXAPUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-28-20-8-7-13(17-12-18-16(27-17)6-3-9-25-18)10-19(20)26-15-5-2-4-14(11-15)21(22,23)24/h2-11,26H,12H2,1H3.
What are the key properties of 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 383.37 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 10221556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).