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

C40H49F4N5O5 — CID 170415898

IUPAC2-[[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
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(CC5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H49F4N5O5/c1-37(41,42)33-30(34(50)47-40(35(51)52)26-13-23-12-24(15-26)16-27(40)14-23)20-45-36(46-33)49-22-38(6-10-53-11-7-38)31-17-29(2-3-32(31)49)54-28-4-8-48(9-5-28)21-25-18-39(43,44)19-25/h2-3,17,20,23-28H,4-16,18-19,21-22H2,1H3,(H,47,50)(H,51,52)
InChIKeyMSCKSTBGCAJTEZ-UHFFFAOYSA-N
MW755.85 g/mol
LogP6.69
Rot. Bonds9

About 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

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 (PubChem CID 170415898) has the molecular formula C40H49F4N5O5 and a molecular weight of 755.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170415898
Molecular FormulaC40H49F4N5O5
Molecular Weight755.85 g/mol
Exact Mass755.37
IUPAC Name2-[[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
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(CC5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H49F4N5O5/c1-37(41,42)33-30(34(50)47-40(35(51)52)26-13-23-12-24(15-26)16-27(40)14-23)20-45-36(46-33)49-22-38(6-10-53-11-7-38)31-17-29(2-3-32(31)49)54-28-4-8-48(9-5-28)21-25-18-39(43,44)19-25/h2-3,17,20,23-28H,4-16,18-19,21-22H2,1H3,(H,47,50)(H,51,52)
InChIKeyMSCKSTBGCAJTEZ-UHFFFAOYSA-N
XLogP6.69
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.85
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[[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-(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-[[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-[[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
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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCN(CC5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 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?
The InChIKey is MSCKSTBGCAJTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F4N5O5/c1-37(41,42)33-30(34(50)47-40(35(51)52)26-13-23-12-24(15-26)16-27(40)14-23)20-45-36(46-33)49-22-38(6-10-53-11-7-38)31-17-29(2-3-32(31)49)54-28-4-8-48(9-5-28)21-25-18-39(43,44)19-25/h2-3,17,20,23-28H,4-16,18-19,21-22H2,1H3,(H,47,50)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 755.85 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170415898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).