1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid

C27H24F3N3O3 — CID 42613463

IUPAC1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C27H24F3N3O3/c1-32-21(15-33-13-20(14-33)26(34)35)10-19-11-22(12-31-25(19)32)36-16-17-7-8-23(18-5-3-2-4-6-18)24(9-17)27(28,29)30/h2-12,20H,13-16H2,1H3,(H,34,35)
InChIKeyVJGRYDAZYKSBKS-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.35
Rot. Bonds7

About 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid

1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 42613463) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID42613463
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C27H24F3N3O3/c1-32-21(15-33-13-20(14-33)26(34)35)10-19-11-22(12-31-25(19)32)36-16-17-7-8-23(18-5-3-2-4-6-18)24(9-17)27(28,29)30/h2-12,20H,13-16H2,1H3,(H,34,35)
InChIKeyVJGRYDAZYKSBKS-UHFFFAOYSA-N
XLogP5.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613465
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid
CID 11442721
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 143575232
4-[(3-fluorophenyl)methoxy]-1-phenyl-2-(trifluoromethyl)benzene
CID 141169657
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999728
methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate
CID 143575236

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (CID 42613463) is 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is Cn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cnc21.
What is the InChIKey of 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VJGRYDAZYKSBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-32-21(15-33-13-20(14-33)26(34)35)10-19-11-22(12-31-25(19)32)36-16-17-7-8-23(18-5-3-2-4-6-18)24(9-17)27(28,29)30/h2-12,20H,13-16H2,1H3,(H,34,35).
What are the key properties of 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 42613463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).