2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid

C41H39F3N6O4 — CID 166177978

IUPAC2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(-c2cn(-c3ccccc3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C41H39F3N6O4/c42-41(43,44)36-32(37(51)48-40(38(52)53)26-18-24-17-25(20-26)21-27(40)19-24)9-10-34(47-36)33-23-50(28-5-2-1-3-6-28)35-22-30(7-8-31(33)35)54-29-11-15-49(16-12-29)39-45-13-4-14-46-39/h1-10,13-14,22-27,29H,11-12,15-21H2,(H,48,51)(H,52,53)
InChIKeyZQRQNEWSVXZJKD-UHFFFAOYSA-N
MW736.80 g/mol
LogP7.56
Rot. Bonds8

About 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177978) has the molecular formula C41H39F3N6O4 and a molecular weight of 736.80 g/mol. Its IUPAC name is 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177978
Molecular FormulaC41H39F3N6O4
Molecular Weight736.80 g/mol
Exact Mass736.30
IUPAC Name2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(-c2cn(-c3ccccc3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C41H39F3N6O4/c42-41(43,44)36-32(37(51)48-40(38(52)53)26-18-24-17-25(20-26)21-27(40)19-24)9-10-34(47-36)33-23-50(28-5-2-1-3-6-28)35-22-30(7-8-31(33)35)54-29-11-15-49(16-12-29)39-45-13-4-14-46-39/h1-10,13-14,22-27,29H,11-12,15-21H2,(H,48,51)(H,52,53)
InChIKeyZQRQNEWSVXZJKD-UHFFFAOYSA-N
XLogP7.56
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177978) is 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1ccc(-c2cn(-c3ccccc3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is ZQRQNEWSVXZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N6O4/c42-41(43,44)36-32(37(51)48-40(38(52)53)26-18-24-17-25(20-26)21-27(40)19-24)9-10-34(47-36)33-23-50(28-5-2-1-3-6-28)35-22-30(7-8-31(33)35)54-29-11-15-49(16-12-29)39-45-13-4-14-46-39/h1-10,13-14,22-27,29H,11-12,15-21H2,(H,48,51)(H,52,53).
What are the key properties of 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 736.80 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).