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

C40H50F4N6O4 — CID 170415915

IUPAC2-[[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
SMILESCC(F)(F)c1nc(N2CC3(CCCCC3)c3cc(OC4CCN(N5CCC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H50F4N6O4/c1-37(41,42)33-30(34(51)47-40(35(52)53)26-16-24-15-25(18-26)19-27(40)17-24)21-45-36(46-33)50-22-38(9-3-2-4-10-38)31-20-29(5-6-32(31)50)54-28-7-12-48(13-8-28)49-14-11-39(43,44)23-49/h5-6,20-21,24-28H,2-4,7-19,22-23H2,1H3,(H,47,51)(H,52,53)
InChIKeyHKGTYBJHHNBQAM-UHFFFAOYSA-N
MW754.87 g/mol
LogP7.05
Rot. Bonds8

About 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

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 (PubChem CID 170415915) has the molecular formula C40H50F4N6O4 and a molecular weight of 754.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170415915
Molecular FormulaC40H50F4N6O4
Molecular Weight754.87 g/mol
Exact Mass754.38
IUPAC Name2-[[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
SMILESCC(F)(F)c1nc(N2CC3(CCCCC3)c3cc(OC4CCN(N5CCC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H50F4N6O4/c1-37(41,42)33-30(34(51)47-40(35(52)53)26-16-24-15-25(18-26)19-27(40)17-24)21-45-36(46-33)50-22-38(9-3-2-4-10-38)31-20-29(5-6-32(31)50)54-28-7-12-48(13-8-28)49-14-11-39(43,44)23-49/h5-6,20-21,24-28H,2-4,7-19,22-23H2,1H3,(H,47,51)(H,52,53)
InChIKeyHKGTYBJHHNBQAM-UHFFFAOYSA-N
XLogP7.05
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid
CID 170420881
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
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-[[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
6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1nc(N2CC3(CCCCC3)c3cc(OC4CCN(N5CCC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 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?
The InChIKey is HKGTYBJHHNBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4N6O4/c1-37(41,42)33-30(34(51)47-40(35(52)53)26-16-24-15-25(18-26)19-27(40)17-24)21-45-36(46-33)50-22-38(9-3-2-4-10-38)31-20-29(5-6-32(31)50)54-28-7-12-48(13-8-28)49-14-11-39(43,44)23-49/h5-6,20-21,24-28H,2-4,7-19,22-23H2,1H3,(H,47,51)(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 754.87 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170415915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).