benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C55H63F6N19O3Si — CID 163690357

IUPACbenzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nnnn5C)ccc34)n2)CC1.C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H41F3N10O3Si.C21H22F3N9/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2;1-11-3-5-12(6-4-11)27-20-26-10-15(21(22,23)24)17(29-20)14-9-25-18-13(14)7-8-16(28-18)19-30-31-32-33(19)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41);7-12H,3-6H2,1-2H3,(H,25,28)(H,26,27,29)/t22-,24-;/m0./s1
InChIKeyJSLUBCVYMSFMMQ-XYOGLKKJSA-N
MW1180.31 g/mol
LogP10.84
Rot. Bonds15

About benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163690357) has the molecular formula C55H63F6N19O3Si and a molecular weight of 1180.31 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163690357
Molecular FormulaC55H63F6N19O3Si
Molecular Weight1180.31 g/mol
Exact Mass1179.50
IUPAC Namebenzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nnnn5C)ccc34)n2)CC1.C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H41F3N10O3Si.C21H22F3N9/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2;1-11-3-5-12(6-4-11)27-20-26-10-15(21(22,23)24)17(29-20)14-9-25-18-13(14)7-8-16(28-18)19-30-31-32-33(19)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41);7-12H,3-6H2,1-2H3,(H,25,28)(H,26,27,29)/t22-,24-;/m0./s1
InChIKeyJSLUBCVYMSFMMQ-XYOGLKKJSA-N
XLogP10.84
TPSA248.09 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.31
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042279
benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042280
benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152729381
benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152729382
benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
CID 155634609
bis([2-[1-[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
CID 155719461
bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
CID 155719467
benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;2,2,2-trifluoroethanamine
CID 157061092
(8aS)-4-(1H-pyrazol-4-yl)-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine;3-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;3-(4-chloropyrimidin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 160574084
benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
CID 160816210
benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate;benzyl 4,4-difluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate;N-(4,4-difluoropiperidin-3-yl)-6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-amine;methane
CID 161556273
benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate;N-methyl-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
CID 161779059

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163690357) is benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC1CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nnnn5C)ccc34)n2)CC1.C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JSLUBCVYMSFMMQ-XYOGLKKJSA-N. The full InChI is InChI=1S/C34H41F3N10O3Si.C21H22F3N9/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2;1-11-3-5-12(6-4-11)27-20-26-10-15(21(22,23)24)17(29-20)14-9-25-18-13(14)7-8-16(28-18)19-30-31-32-33(19)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41);7-12H,3-6H2,1-2H3,(H,25,28)(H,26,27,29)/t22-,24-;/m0./s1.
What are the key properties of benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1180.31 g/mol, XLogP of 10.84, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-(4-methylcyclohexyl)-4-[6-(1-methyltetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163690357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).