ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate

C86H99F9N12O21P2 — CID 159241386

IUPACditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(O)O)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C34H44F3N4O8P.C26H28F3N4O8P.C26H27F3N4O5/c1-22-8-9-25(39-31(43)28-18-24(10-11-38-28)34(35,36)37)19-27(22)23-16-29(41-12-14-45-15-13-41)40-30(17-23)46-20-26(42)21-47-50(44,48-32(2,3)4)49-33(5,6)7;1-16-2-3-19(31-25(35)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-39-9-7-33)32-24(11-17)40-14-20(34)15-41-42(36,37)38;1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h8-11,16-19,26,42H,12-15,20-21H2,1-7H3,(H,39,43);2-5,10-13,20,34H,6-9,14-15H2,1H3,(H,31,35)(H2,36,37,38);2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t26-;2*20-/m110/s1
InChIKeyKUDHYMYASKAVCY-NFKYOSBRSA-N
MW1869.73 g/mol
LogP13.75
Rot. Bonds30

About ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate

ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate (PubChem CID 159241386) has the molecular formula C86H99F9N12O21P2 and a molecular weight of 1869.73 g/mol. Its IUPAC name is ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Nameditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate
PubChem CID159241386
Molecular FormulaC86H99F9N12O21P2
Molecular Weight1869.73 g/mol
Exact Mass1868.64
IUPAC Nameditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(O)O)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C34H44F3N4O8P.C26H28F3N4O8P.C26H27F3N4O5/c1-22-8-9-25(39-31(43)28-18-24(10-11-38-28)34(35,36)37)19-27(22)23-16-29(41-12-14-45-15-13-41)40-30(17-23)46-20-26(42)21-47-50(44,48-32(2,3)4)49-33(5,6)7;1-16-2-3-19(31-25(35)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-39-9-7-33)32-24(11-17)40-14-20(34)15-41-42(36,37)38;1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h8-11,16-19,26,42H,12-15,20-21H2,1-7H3,(H,39,43);2-5,10-13,20,34H,6-9,14-15H2,1H3,(H,31,35)(H2,36,37,38);2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t26-;2*20-/m110/s1
InChIKeyKUDHYMYASKAVCY-NFKYOSBRSA-N
XLogP13.75
TPSA422.18 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001869.73
LogP ≤ 513.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate with MolForge

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Related Compounds

Naporafenib
CID 90456533
2-[4-[2-Methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938835
2-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]pyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938855
[2-Hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl]phosphonic acid
CID 134142029
2-[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938856
2-(2-fluoropropan-2-yl)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461224
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461738
2-(difluoromethyl)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462680
2-(difluoromethyl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-4-yl]phenyl]pyridine-4-carboxamide
CID 90463298
N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 117610088
2-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridine-4-carboxamide
CID 90461092
N-[3-[2-[(2R)-2-hydroxypropoxy]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118887135

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate?
The IUPAC name of ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate (CID 159241386) is ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate.
What is the SMILES notation for ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate?
The canonical SMILES for ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(O)O)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate?
The InChIKey is KUDHYMYASKAVCY-NFKYOSBRSA-N. The full InChI is InChI=1S/C34H44F3N4O8P.C26H28F3N4O8P.C26H27F3N4O5/c1-22-8-9-25(39-31(43)28-18-24(10-11-38-28)34(35,36)37)19-27(22)23-16-29(41-12-14-45-15-13-41)40-30(17-23)46-20-26(42)21-47-50(44,48-32(2,3)4)49-33(5,6)7;1-16-2-3-19(31-25(35)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-39-9-7-33)32-24(11-17)40-14-20(34)15-41-42(36,37)38;1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h8-11,16-19,26,42H,12-15,20-21H2,1-7H3,(H,39,43);2-5,10-13,20,34H,6-9,14-15H2,1H3,(H,31,35)(H2,36,37,38);2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t26-;2*20-/m110/s1.
What are the key properties of ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate?
ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate has a molecular weight of 1869.73 g/mol, XLogP of 13.75, 30 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate;N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 159241386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).