tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate

C72H63F18N15O13PS3+3 — CID 122514826

IUPACtris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCOP(=O)(OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)[N+]1(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C72H60F18N15O13PS3/c1-37-52(76)19-61(103(37,120(110,111)49-10-4-46(73)5-11-49)31-40-16-58(91-28-55(40)79)43-22-94-67(95-23-43)70(82,83)84)64(106)100-34-116-119(109,117-35-101-65(107)62-20-53(77)38(2)104(62,121(112,113)50-12-6-47(74)7-13-50)32-41-17-59(92-29-56(41)80)44-24-96-68(97-25-44)71(85,86)87)118-36-102-66(108)63-21-54(78)39(3)105(63,122(114,115)51-14-8-48(75)9-15-51)33-42-18-60(93-30-57(42)81)45-26-98-69(99-27-45)72(88,89)90/h4-18,22-30,37-39,52-54,61-63H,19-21,31-36H2,1-3H3/p+3/t37-,38-,39-,52+,53+,54+,61-,62-,63-,103?,104?,105?,119?/m0/s1
InChIKeyXZIBTEITIGOOSI-VCBLOOKCSA-Q
MW1815.53 g/mol
LogP11.53
Rot. Bonds27

About tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate

tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate (PubChem CID 122514826) has the molecular formula C72H63F18N15O13PS3+3 and a molecular weight of 1815.53 g/mol. Its IUPAC name is tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate.

Molecular Properties

Compound Nametris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
PubChem CID122514826
Molecular FormulaC72H63F18N15O13PS3+3
Molecular Weight1815.53 g/mol
Exact Mass1814.33
IUPAC Nametris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCOP(=O)(OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)[N+]1(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C72H60F18N15O13PS3/c1-37-52(76)19-61(103(37,120(110,111)49-10-4-46(73)5-11-49)31-40-16-58(91-28-55(40)79)43-22-94-67(95-23-43)70(82,83)84)64(106)100-34-116-119(109,117-35-101-65(107)62-20-53(77)38(2)104(62,121(112,113)50-12-6-47(74)7-13-50)32-41-17-59(92-29-56(41)80)44-24-96-68(97-25-44)71(85,86)87)118-36-102-66(108)63-21-54(78)39(3)105(63,122(114,115)51-14-8-48(75)9-15-51)33-42-18-60(93-30-57(42)81)45-26-98-69(99-27-45)72(88,89)90/h4-18,22-30,37-39,52-54,61-63H,19-21,31-36H2,1-3H3/p+3/t37-,38-,39-,52+,53+,54+,61-,62-,63-,103?,104?,105?,119?/m0/s1
InChIKeyXZIBTEITIGOOSI-VCBLOOKCSA-Q
XLogP11.53
TPSA350.49 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.53
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?
The IUPAC name of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate (CID 122514826) is tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate.
What is the SMILES notation for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?
The canonical SMILES for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCOP(=O)(OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)S(=O)(=O)c2ccc(F)cc2)[N+]1(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?
The InChIKey is XZIBTEITIGOOSI-VCBLOOKCSA-Q. The full InChI is InChI=1S/C72H60F18N15O13PS3/c1-37-52(76)19-61(103(37,120(110,111)49-10-4-46(73)5-11-49)31-40-16-58(91-28-55(40)79)43-22-94-67(95-23-43)70(82,83)84)64(106)100-34-116-119(109,117-35-101-65(107)62-20-53(77)38(2)104(62,121(112,113)50-12-6-47(74)7-13-50)32-41-17-59(92-29-56(41)80)44-24-96-68(97-25-44)71(85,86)87)118-36-102-66(108)63-21-54(78)39(3)105(63,122(114,115)51-14-8-48(75)9-15-51)33-42-18-60(93-30-57(42)81)45-26-98-69(99-27-45)72(88,89)90/h4-18,22-30,37-39,52-54,61-63H,19-21,31-36H2,1-3H3/p+3/t37-,38-,39-,52+,53+,54+,61-,62-,63-,103?,104?,105?,119?/m0/s1.
What are the key properties of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?
tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate has a molecular weight of 1815.53 g/mol, XLogP of 11.53, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate is sourced from PubChem (CID 122514826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).