2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C38H42F3N7O5 — CID 166177977

IUPAC2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C38H42F3N7O5/c39-38(40,41)31-28(32(49)46-37(33(50)51)24-15-22-14-23(17-24)18-25(37)16-22)20-44-35(45-31)48-21-36(6-12-52-13-7-36)29-19-27(2-3-30(29)48)53-26-4-10-47(11-5-26)34-42-8-1-9-43-34/h1-3,8-9,19-20,22-26H,4-7,10-18,21H2,(H,46,49)(H,50,51)
InChIKeyPESCTYRHHMOULH-UHFFFAOYSA-N
MW733.79 g/mol
LogP5.54
Rot. Bonds7

About 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177977) has the molecular formula C38H42F3N7O5 and a molecular weight of 733.79 g/mol. Its IUPAC name is 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177977
Molecular FormulaC38H42F3N7O5
Molecular Weight733.79 g/mol
Exact Mass733.32
IUPAC Name2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C38H42F3N7O5/c39-38(40,41)31-28(32(49)46-37(33(50)51)24-15-22-14-23(17-24)18-25(37)16-22)20-44-35(45-31)48-21-36(6-12-52-13-7-36)29-19-27(2-3-30(29)48)53-26-4-10-47(11-5-26)34-42-8-1-9-43-34/h1-3,8-9,19-20,22-26H,4-7,10-18,21H2,(H,46,49)(H,50,51)
InChIKeyPESCTYRHHMOULH-UHFFFAOYSA-N
XLogP5.54
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.79
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-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-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177977) is 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is PESCTYRHHMOULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N7O5/c39-38(40,41)31-28(32(49)46-37(33(50)51)24-15-22-14-23(17-24)18-25(37)16-22)20-44-35(45-31)48-21-36(6-12-52-13-7-36)29-19-27(2-3-30(29)48)53-26-4-10-47(11-5-26)34-42-8-1-9-43-34/h1-3,8-9,19-20,22-26H,4-7,10-18,21H2,(H,46,49)(H,50,51).
What are the key properties of 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 733.79 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).