tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

C61H66F4N14O6 — CID 131747056

IUPACtert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCNCC1
InChIInChI=1S/C33H37F2N7O4.C28H29F2N7O2/c1-21-15-25(6-7-26(21)22-9-13-42(14-10-22)31(44)46-32(2,3)4)39-30-38-19-37-29(40-30)23-5-8-27(24(16-23)17-36)45-28-11-12-41(20-43)18-33(28,34)35;1-18-12-22(3-4-23(18)19-6-9-32-10-7-19)35-27-34-16-33-26(36-27)20-2-5-24(21(13-20)14-31)39-25-8-11-37(17-38)15-28(25,29)30/h5-8,15-16,19-20,22,28H,9-14,18H2,1-4H3,(H,37,38,39,40);2-5,12-13,16-17,19,25,32H,6-11,15H2,1H3,(H,33,34,35,36)/t28-;25-/m00/s1
InChIKeyOXPVIJHJHDTNOH-UCBFPMGHSA-N
MW1167.28 g/mol
LogP10.00
Rot. Bonds14

About tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 131747056) has the molecular formula C61H66F4N14O6 and a molecular weight of 1167.28 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID131747056
Molecular FormulaC61H66F4N14O6
Molecular Weight1167.28 g/mol
Exact Mass1166.52
IUPAC Nametert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCNCC1
InChIInChI=1S/C33H37F2N7O4.C28H29F2N7O2/c1-21-15-25(6-7-26(21)22-9-13-42(14-10-22)31(44)46-32(2,3)4)39-30-38-19-37-29(40-30)23-5-8-27(24(16-23)17-36)45-28-11-12-41(20-43)18-33(28,34)35;1-18-12-22(3-4-23(18)19-6-9-32-10-7-19)35-27-34-16-33-26(36-27)20-2-5-24(21(13-20)14-31)39-25-8-11-37(17-38)15-28(25,29)30/h5-8,15-16,19-20,22,28H,9-14,18H2,1-4H3,(H,37,38,39,40);2-5,12-13,16-17,19,25,32H,6-11,15H2,1H3,(H,33,34,35,36)/t28-;25-/m00/s1
InChIKeyOXPVIJHJHDTNOH-UCBFPMGHSA-N
XLogP10.00
TPSA249.63 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.28
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 118981314
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015
2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052456
2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353656
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 145052617
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138561068
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 121249117
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane
CID 145052636
2-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979735
2-[(4R)-3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 138514432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 131747056) is tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCNCC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is OXPVIJHJHDTNOH-UCBFPMGHSA-N. The full InChI is InChI=1S/C33H37F2N7O4.C28H29F2N7O2/c1-21-15-25(6-7-26(21)22-9-13-42(14-10-22)31(44)46-32(2,3)4)39-30-38-19-37-29(40-30)23-5-8-27(24(16-23)17-36)45-28-11-12-41(20-43)18-33(28,34)35;1-18-12-22(3-4-23(18)19-6-9-32-10-7-19)35-27-34-16-33-26(36-27)20-2-5-24(21(13-20)14-31)39-25-8-11-37(17-38)15-28(25,29)30/h5-8,15-16,19-20,22,28H,9-14,18H2,1-4H3,(H,37,38,39,40);2-5,12-13,16-17,19,25,32H,6-11,15H2,1H3,(H,33,34,35,36)/t28-;25-/m00/s1.
What are the key properties of tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 1167.28 g/mol, XLogP of 10.00, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 131747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).