tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate

C42H48F2N4O6 — CID 170414905

IUPACtert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ncc(C(=O)NC3(C(=O)OC(C)(C)C)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C42H48F2N4O6/c1-39(2,3)53-37(50)42(27-16-25-15-26(18-27)19-28(42)17-25)47-36(49)31-21-45-35(46-34(31)41(7,43)44)32-22-48(38(51)54-40(4,5)6)33-20-29(13-14-30(32)33)52-23-24-11-9-8-10-12-24/h8-14,20-22,25-28H,15-19,23H2,1-7H3,(H,47,49)
InChIKeyLKWRVWSASVDTTA-UHFFFAOYSA-N
MW742.86 g/mol
LogP8.84
Rot. Bonds8

About tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate

tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate (PubChem CID 170414905) has the molecular formula C42H48F2N4O6 and a molecular weight of 742.86 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate
PubChem CID170414905
Molecular FormulaC42H48F2N4O6
Molecular Weight742.86 g/mol
Exact Mass742.35
IUPAC Nametert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ncc(C(=O)NC3(C(=O)OC(C)(C)C)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C42H48F2N4O6/c1-39(2,3)53-37(50)42(27-16-25-15-26(18-27)19-28(42)17-25)47-36(49)31-21-45-35(46-34(31)41(7,43)44)32-22-48(38(51)54-40(4,5)6)33-20-29(13-14-30(32)33)52-23-24-11-9-8-10-12-24/h8-14,20-22,25-28H,15-19,23H2,1-7H3,(H,47,49)
InChIKeyLKWRVWSASVDTTA-UHFFFAOYSA-N
XLogP8.84
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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
2-morpholin-4-ylethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
CID 118722202
2-[[2-[5-[2-(Oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177975
2-[[6-[1-Phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177978
2-[[2-[1-(Oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177979
2-[[6-[1-(4,4-Difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177980
2-[[2-[2-(Oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177982
2-[[2-[1-(4,4-Difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177983
2-[[2-[1-(4,4-Difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[3,2-c]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177984
2-(dimethylamino)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
CID 118722201
2-(4-methylpiperazin-1-yl)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
CID 118722204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate (CID 170414905) is tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ncc(C(=O)NC3(C(=O)OC(C)(C)C)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate?
The InChIKey is LKWRVWSASVDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N4O6/c1-39(2,3)53-37(50)42(27-16-25-15-26(18-27)19-28(42)17-25)47-36(49)31-21-45-35(46-34(31)41(7,43)44)32-22-48(38(51)54-40(4,5)6)33-20-29(13-14-30(32)33)52-23-24-11-9-8-10-12-24/h8-14,20-22,25-28H,15-19,23H2,1-7H3,(H,47,49).
What are the key properties of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate?
tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate has a molecular weight of 742.86 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 170414905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).