2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C38H47F2N5O5S — CID 170415987

IUPAC2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(C5CSC5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H47F2N5O5S/c1-36(39,40)32-29(33(46)43-38(34(47)48)24-13-22-12-23(15-24)16-25(38)14-22)18-41-35(42-32)45-21-37(6-10-49-11-7-37)30-17-28(2-3-31(30)45)50-27-4-8-44(9-5-27)26-19-51-20-26/h2-3,17-18,22-27H,4-16,19-21H2,1H3,(H,43,46)(H,47,48)
InChIKeyKANMPEBMFCZIQE-UHFFFAOYSA-N
MW723.89 g/mol
LogP5.76
Rot. Bonds8

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

2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415987) has the molecular formula C38H47F2N5O5S and a molecular weight of 723.89 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415987
Molecular FormulaC38H47F2N5O5S
Molecular Weight723.89 g/mol
Exact Mass723.33
IUPAC Name2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(C5CSC5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H47F2N5O5S/c1-36(39,40)32-29(33(46)43-38(34(47)48)24-13-22-12-23(15-24)16-25(38)14-22)18-41-35(42-32)45-21-37(6-10-49-11-7-37)30-17-28(2-3-31(30)45)50-27-4-8-44(9-5-27)26-19-51-20-26/h2-3,17-18,22-27H,4-16,19-21H2,1H3,(H,43,46)(H,47,48)
InChIKeyKANMPEBMFCZIQE-UHFFFAOYSA-N
XLogP5.76
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Related Compounds

2-[[4-(1,1-difluoroethyl)-2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415321
2-[[2-[5-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415898
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(5-fluoropyrimidin-2-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415979
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170416059
6-[[2-[5-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420844
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
CID 170421170
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415915
2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415743
2-[[2-(5-hydroxyspiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415159
7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 170420945
2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177988
6-[[4-(1,1-difluoroethyl)-2-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415987) is 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is CC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(C5CSC5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is KANMPEBMFCZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2N5O5S/c1-36(39,40)32-29(33(46)43-38(34(47)48)24-13-22-12-23(15-24)16-25(38)14-22)18-41-35(42-32)45-21-37(6-10-49-11-7-37)30-17-28(2-3-31(30)45)50-27-4-8-44(9-5-27)26-19-51-20-26/h2-3,17-18,22-27H,4-16,19-21H2,1H3,(H,43,46)(H,47,48).
What are the key properties of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 723.89 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).