2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C38H41F3N8O5 — CID 166177982

IUPAC2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2c3ccc(OC4CCN(c5ncccn5)CC4)cc3nn2C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C38H41F3N8O5/c39-38(40,41)32-29(34(50)46-37(35(51)52)23-15-21-14-22(17-23)18-24(37)16-21)20-44-33(45-32)31-28-3-2-27(19-30(28)47-49(31)25-6-12-53-13-7-25)54-26-4-10-48(11-5-26)36-42-8-1-9-43-36/h1-3,8-9,19-26H,4-7,10-18H2,(H,46,50)(H,51,52)
InChIKeyZGSGPSZFLSPMNN-UHFFFAOYSA-N
MW746.79 g/mol
LogP5.71
Rot. Bonds8

About 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177982) has the molecular formula C38H41F3N8O5 and a molecular weight of 746.79 g/mol. Its IUPAC name is 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177982
Molecular FormulaC38H41F3N8O5
Molecular Weight746.79 g/mol
Exact Mass746.32
IUPAC Name2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2c3ccc(OC4CCN(c5ncccn5)CC4)cc3nn2C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C38H41F3N8O5/c39-38(40,41)32-29(34(50)46-37(35(51)52)23-15-21-14-22(17-23)18-24(37)16-21)20-44-33(45-32)31-28-3-2-27(19-30(28)47-49(31)25-6-12-53-13-7-25)54-26-4-10-48(11-5-26)36-42-8-1-9-43-36/h1-3,8-9,19-26H,4-7,10-18H2,(H,46,50)(H,51,52)
InChIKeyZGSGPSZFLSPMNN-UHFFFAOYSA-N
XLogP5.71
TPSA157.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.79
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177982) is 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2c3ccc(OC4CCN(c5ncccn5)CC4)cc3nn2C2CCOCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is ZGSGPSZFLSPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N8O5/c39-38(40,41)32-29(34(50)46-37(35(51)52)23-15-21-14-22(17-23)18-24(37)16-21)20-44-33(45-32)31-28-3-2-27(19-30(28)47-49(31)25-6-12-53-13-7-25)54-26-4-10-48(11-5-26)36-42-8-1-9-43-36/h1-3,8-9,19-26H,4-7,10-18H2,(H,46,50)(H,51,52).
What are the key properties of 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 746.79 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).