2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid

C33H38F3N3O5 — CID 170415069

IUPAC2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(N2CCc3cc(OCCC4CCOCC4)cnc32)cc1C(F)(F)F
InChIInChI=1S/C33H38F3N3O5/c34-33(35,36)28-17-25(39-7-3-22-16-26(18-37-29(22)39)44-10-6-19-4-8-43-9-5-19)1-2-27(28)30(40)38-32(31(41)42)23-12-20-11-21(14-23)15-24(32)13-20/h1-2,16-21,23-24H,3-15H2,(H,38,40)(H,41,42)
InChIKeyNCYRLMJDGVAJBJ-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.00
Rot. Bonds8

About 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid

2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415069) has the molecular formula C33H38F3N3O5 and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid
PubChem CID170415069
Molecular FormulaC33H38F3N3O5
Molecular Weight613.68 g/mol
Exact Mass613.28
IUPAC Name2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(N2CCc3cc(OCCC4CCOCC4)cnc32)cc1C(F)(F)F
InChIInChI=1S/C33H38F3N3O5/c34-33(35,36)28-17-25(39-7-3-22-16-26(18-37-29(22)39)44-10-6-19-4-8-43-9-5-19)1-2-27(28)30(40)38-32(31(41)42)23-12-20-11-21(14-23)15-24(32)13-20/h1-2,16-21,23-24H,3-15H2,(H,38,40)(H,41,42)
InChIKeyNCYRLMJDGVAJBJ-UHFFFAOYSA-N
XLogP6.00
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid (CID 170415069) is 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(N2CCc3cc(OCCC4CCOCC4)cnc32)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid?
The InChIKey is NCYRLMJDGVAJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O5/c34-33(35,36)28-17-25(39-7-3-22-16-26(18-37-29(22)39)44-10-6-19-4-8-43-9-5-19)1-2-27(28)30(40)38-32(31(41)42)23-12-20-11-21(14-23)15-24(32)13-20/h1-2,16-21,23-24H,3-15H2,(H,38,40)(H,41,42).
What are the key properties of 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid?
2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid has a molecular weight of 613.68 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-(trifluoromethyl)benzoyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).