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

C41H43F5N6O4 — CID 166177980

IUPAC2-[[6-[1-(4,4-difluorocyclohexyl)-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(C3CCC(F)(F)CC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C41H43F5N6O4/c42-39(43)10-6-27(7-11-39)52-22-32(30-3-2-29(21-34(30)52)56-28-8-14-51(15-9-28)38-47-12-1-13-48-38)33-5-4-31(35(49-33)41(44,45)46)36(53)50-40(37(54)55)25-17-23-16-24(19-25)20-26(40)18-23/h1-5,12-13,21-28H,6-11,14-20H2,(H,50,53)(H,54,55)
InChIKeyHLTVZWOQMKQXCV-UHFFFAOYSA-N
MW778.82 g/mol
LogP8.32
Rot. Bonds8

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

2-[[6-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177980) has the molecular formula C41H43F5N6O4 and a molecular weight of 778.82 g/mol. Its IUPAC name is 2-[[6-[1-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177980
Molecular FormulaC41H43F5N6O4
Molecular Weight778.82 g/mol
Exact Mass778.33
IUPAC Name2-[[6-[1-(4,4-difluorocyclohexyl)-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(C3CCC(F)(F)CC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C41H43F5N6O4/c42-39(43)10-6-27(7-11-39)52-22-32(30-3-2-29(21-34(30)52)56-28-8-14-51(15-9-28)38-47-12-1-13-48-38)33-5-4-31(35(49-33)41(44,45)46)36(53)50-40(37(54)55)25-17-23-16-24(19-25)20-26(40)18-23/h1-5,12-13,21-28H,6-11,14-20H2,(H,50,53)(H,54,55)
InChIKeyHLTVZWOQMKQXCV-UHFFFAOYSA-N
XLogP8.32
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.82
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177980) is 2-[[6-[1-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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(C3CCC(F)(F)CC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 2-[[6-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is HLTVZWOQMKQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F5N6O4/c42-39(43)10-6-27(7-11-39)52-22-32(30-3-2-29(21-34(30)52)56-28-8-14-51(15-9-28)38-47-12-1-13-48-38)33-5-4-31(35(49-33)41(44,45)46)36(53)50-40(37(54)55)25-17-23-16-24(19-25)20-26(40)18-23/h1-5,12-13,21-28H,6-11,14-20H2,(H,50,53)(H,54,55).
What are the key properties of 2-[[6-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[6-[1-(4,4-difluorocyclohexyl)-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 778.82 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-(4,4-difluorocyclohexyl)-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 166177980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).