(1S,3S)-5-fluoro-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

C38H41F4N7O5 — CID 166177981

IUPAC(1S,3S)-5-fluoro-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
SMILESO=C(NC1(C(=O)O)[C@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C38H41F4N7O5/c39-36-17-22-14-23(18-36)37(32(51)52,24(15-22)19-36)47-31(50)27-20-45-34(46-30(27)38(40,41)42)49-21-35(6-12-53-13-7-35)28-16-26(2-3-29(28)49)54-25-4-10-48(11-5-25)33-43-8-1-9-44-33/h1-3,8-9,16,20,22-25H,4-7,10-15,17-19,21H2,(H,47,50)(H,51,52)/t22?,23-,24-,36?,37?/m0/s1
InChIKeyGXTSDTFCOWJDHF-MIFQGGHUSA-N
MW751.78 g/mol
LogP5.63
Rot. Bonds7

About (1S,3S)-5-fluoro-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

(1S,3S)-5-fluoro-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 166177981) has the molecular formula C38H41F4N7O5 and a molecular weight of 751.78 g/mol. Its IUPAC name is (1S,3S)-5-fluoro-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 Name(1S,3S)-5-fluoro-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 CID166177981
Molecular FormulaC38H41F4N7O5
Molecular Weight751.78 g/mol
Exact Mass751.31
IUPAC Name(1S,3S)-5-fluoro-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
SMILESO=C(NC1(C(=O)O)[C@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C38H41F4N7O5/c39-36-17-22-14-23(18-36)37(32(51)52,24(15-22)19-36)47-31(50)27-20-45-34(46-30(27)38(40,41)42)49-21-35(6-12-53-13-7-35)28-16-26(2-3-29(28)49)54-25-4-10-48(11-5-25)33-43-8-1-9-44-33/h1-3,8-9,16,20,22-25H,4-7,10-15,17-19,21H2,(H,47,50)(H,51,52)/t22?,23-,24-,36?,37?/m0/s1
InChIKeyGXTSDTFCOWJDHF-MIFQGGHUSA-N
XLogP5.63
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.78
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,3S)-5-fluoro-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 (1S,3S)-5-fluoro-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 (1S,3S)-5-fluoro-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 166177981) is (1S,3S)-5-fluoro-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 (1S,3S)-5-fluoro-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 (1S,3S)-5-fluoro-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)[C@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F.
What is the InChIKey of (1S,3S)-5-fluoro-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 GXTSDTFCOWJDHF-MIFQGGHUSA-N. The full InChI is InChI=1S/C38H41F4N7O5/c39-36-17-22-14-23(18-36)37(32(51)52,24(15-22)19-36)47-31(50)27-20-45-34(46-30(27)38(40,41)42)49-21-35(6-12-53-13-7-35)28-16-26(2-3-29(28)49)54-25-4-10-48(11-5-25)33-43-8-1-9-44-33/h1-3,8-9,16,20,22-25H,4-7,10-15,17-19,21H2,(H,47,50)(H,51,52)/t22?,23-,24-,36?,37?/m0/s1.
What are the key properties of (1S,3S)-5-fluoro-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?
(1S,3S)-5-fluoro-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 751.78 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-fluoro-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 166177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).