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

C22H19F6N3O3 — CID 42613465

IUPAC1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C22H19F6N3O3/c1-30-17(10-31-8-14(9-31)20(32)33)4-13-5-18(7-29-19(13)30)34-11-12-2-15(21(23,24)25)6-16(3-12)22(26,27)28/h2-7,14H,8-11H2,1H3,(H,32,33)
InChIKeyTZTMPNNYRSYVDJ-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.71
Rot. Bonds6

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

1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 42613465) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID42613465
Molecular FormulaC22H19F6N3O3
Molecular Weight487.40 g/mol
Exact Mass487.13
IUPAC Name1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C22H19F6N3O3/c1-30-17(10-31-8-14(9-31)20(32)33)4-13-5-18(7-29-19(13)30)34-11-12-2-15(21(23,24)25)6-16(3-12)22(26,27)28/h2-7,14H,8-11H2,1H3,(H,32,33)
InChIKeyTZTMPNNYRSYVDJ-UHFFFAOYSA-N
XLogP4.71
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613463
methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate
CID 143575236
1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930184
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 91150205
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999795
trans-(1R,2R)-2-[2-methyl-5-[[4-(trifluoromethyl)phenyl]methoxy]indazol-7-yl]cyclopropane-1-carboxylic acid
CID 171590366

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (CID 42613465) is 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is Cn1c(CN2CC(C(=O)O)C2)cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.
What is the InChIKey of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is TZTMPNNYRSYVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c1-30-17(10-31-8-14(9-31)20(32)33)4-13-5-18(7-29-19(13)30)34-11-12-2-15(21(23,24)25)6-16(3-12)22(26,27)28/h2-7,14H,8-11H2,1H3,(H,32,33).
What are the key properties of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 487.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 42613465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).