[(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] (2S)-2-(dimethylamino)-3-methylbutanoate

C59H72F10N12O9 — CID 146307509

IUPAC[(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] (2S)-2-(dimethylamino)-3-methylbutanoate
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)[C@H](C(C)C)N(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C59H72F10N12O9/c1-32(2)46(77(7)8)51(84)90-45(29-79(76-50(83)48(74-55(86)88-10)57(5,6)59(67,68)69)28-40-41(60)22-36(23-42(40)61)43-19-20-80(75-43)52(62)63)44(72-49(82)47(73-54(85)87-9)56(3,4)58(64,65)66)21-34-14-11-33(12-15-34)13-16-35-24-70-53(71-25-35)78-26-37-17-18-38(27-78)81(37)39-30-89-31-39/h11-12,14-15,19-20,22-25,32,37-39,44-48,52H,17-18,21,26-31H2,1-10H3,(H,72,82)(H,73,85)(H,74,86)(H,76,83)/t37?,38?,44-,45-,46-,47+,48+/m0/s1
InChIKeyUDJPCCMCLXMIMP-NLTNJKOLSA-N
MW1283.28 g/mol
LogP7.15
Rot. Bonds23

About [(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] (2S)-2-(dimethylamino)-3-methylbutanoate

[(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] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 146307509) has the molecular formula C59H72F10N12O9 and a molecular weight of 1283.28 g/mol. Its IUPAC name is [(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] (2S)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(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] (2S)-2-(dimethylamino)-3-methylbutanoate
PubChem CID146307509
Molecular FormulaC59H72F10N12O9
Molecular Weight1283.28 g/mol
Exact Mass1282.54
IUPAC Name[(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] (2S)-2-(dimethylamino)-3-methylbutanoate
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)[C@H](C(C)C)N(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C59H72F10N12O9/c1-32(2)46(77(7)8)51(84)90-45(29-79(76-50(83)48(74-55(86)88-10)57(5,6)59(67,68)69)28-40-41(60)22-36(23-42(40)61)43-19-20-80(75-43)52(62)63)44(72-49(82)47(73-54(85)87-9)56(3,4)58(64,65)66)21-34-14-11-33(12-15-34)13-16-35-24-70-53(71-25-35)78-26-37-17-18-38(27-78)81(37)39-30-89-31-39/h11-12,14-15,19-20,22-25,32,37-39,44-48,52H,17-18,21,26-31H2,1-10H3,(H,72,82)(H,73,85)(H,74,86)(H,76,83)/t37?,38?,44-,45-,46-,47+,48+/m0/s1
InChIKeyUDJPCCMCLXMIMP-NLTNJKOLSA-N
XLogP7.15
TPSA226.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.28
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(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] (2S)-2-(dimethylamino)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-(dimethylamino)-3-methylbutanoate?
The IUPAC name of [(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] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 146307509) is [(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] (2S)-2-(dimethylamino)-3-methylbutanoate.
What is the SMILES notation for [(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] (2S)-2-(dimethylamino)-3-methylbutanoate?
The canonical SMILES for [(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] (2S)-2-(dimethylamino)-3-methylbutanoate 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)[C@H](C(C)C)N(C)C)C(C)(C)C(F)(F)F.
What is the InChIKey of [(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] (2S)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is UDJPCCMCLXMIMP-NLTNJKOLSA-N. The full InChI is InChI=1S/C59H72F10N12O9/c1-32(2)46(77(7)8)51(84)90-45(29-79(76-50(83)48(74-55(86)88-10)57(5,6)59(67,68)69)28-40-41(60)22-36(23-42(40)61)43-19-20-80(75-43)52(62)63)44(72-49(82)47(73-54(85)87-9)56(3,4)58(64,65)66)21-34-14-11-33(12-15-34)13-16-35-24-70-53(71-25-35)78-26-37-17-18-38(27-78)81(37)39-30-89-31-39/h11-12,14-15,19-20,22-25,32,37-39,44-48,52H,17-18,21,26-31H2,1-10H3,(H,72,82)(H,73,85)(H,74,86)(H,76,83)/t37?,38?,44-,45-,46-,47+,48+/m0/s1.
What are the key properties of [(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] (2S)-2-(dimethylamino)-3-methylbutanoate?
[(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] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 1283.28 g/mol, XLogP of 7.15, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 146307509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).