[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium

C59H73F10N12O9+ — CID 146341679

IUPAC[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CCC[N+](C)(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C59H72F10N12O9/c1-56(2,58(64,65)66)48(73-54(85)87-8)50(83)72-45(23-35-15-12-34(13-16-35)14-17-36-26-70-53(71-27-36)77-28-38-18-19-39(29-77)80(38)40-32-89-33-40)46(90-47(82)11-10-22-81(5,6)7)31-78(76-51(84)49(74-55(86)88-9)57(3,4)59(67,68)69)30-41-42(60)24-37(25-43(41)61)44-20-21-79(75-44)52(62)63/h12-13,15-16,20-21,24-27,38-40,45-46,48-49,52H,10-11,18-19,22-23,28-33H2,1-9H3,(H3-,72,73,74,76,83,84,85,86)/p+1/t38?,39?,45-,46-,48+,49+/m0/s1
InChIKeyOCTBKPTVAWQYEW-HMYUFAKPSA-O
MW1284.29 g/mol
LogP7.05
Rot. Bonds24

About [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium

[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium (PubChem CID 146341679) has the molecular formula C59H73F10N12O9+ and a molecular weight of 1284.29 g/mol. Its IUPAC name is [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium
PubChem CID146341679
Molecular FormulaC59H73F10N12O9+
Molecular Weight1284.29 g/mol
Exact Mass1283.55
IUPAC Name[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CCC[N+](C)(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C59H72F10N12O9/c1-56(2,58(64,65)66)48(73-54(85)87-8)50(83)72-45(23-35-15-12-34(13-16-35)14-17-36-26-70-53(71-27-36)77-28-38-18-19-39(29-77)80(38)40-32-89-33-40)46(90-47(82)11-10-22-81(5,6)7)31-78(76-51(84)49(74-55(86)88-9)57(3,4)59(67,68)69)30-41-42(60)24-37(25-43(41)61)44-20-21-79(75-44)52(62)63/h12-13,15-16,20-21,24-27,38-40,45-46,48-49,52H,10-11,18-19,22-23,28-33H2,1-9H3,(H3-,72,73,74,76,83,84,85,86)/p+1/t38?,39?,45-,46-,48+,49+/m0/s1
InChIKeyOCTBKPTVAWQYEW-HMYUFAKPSA-O
XLogP7.05
TPSA223.71 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.29
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium (CID 146341679) is [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CCC[N+](C)(C)C)C(C)(C)C(F)(F)F.
What is the InChIKey of [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium?
The InChIKey is OCTBKPTVAWQYEW-HMYUFAKPSA-O. The full InChI is InChI=1S/C59H72F10N12O9/c1-56(2,58(64,65)66)48(73-54(85)87-8)50(83)72-45(23-35-15-12-34(13-16-35)14-17-36-26-70-53(71-27-36)77-28-38-18-19-39(29-77)80(38)40-32-89-33-40)46(90-47(82)11-10-22-81(5,6)7)31-78(76-51(84)49(74-55(86)88-9)57(3,4)59(67,68)69)30-41-42(60)24-37(25-43(41)61)44-20-21-79(75-44)52(62)63/h12-13,15-16,20-21,24-27,38-40,45-46,48-49,52H,10-11,18-19,22-23,28-33H2,1-9H3,(H3-,72,73,74,76,83,84,85,86)/p+1/t38?,39?,45-,46-,48+,49+/m0/s1.
What are the key properties of [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium?
[4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium has a molecular weight of 1284.29 g/mol, XLogP of 7.05, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl]oxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 146341679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).