[(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-amino-3-methylbutanoate

C57H68F10N12O9 — CID 146307513

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-amino-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](N)C(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C57H68F10N12O9/c1-30(2)44(68)49(82)88-43(27-77(75-48(81)46(73-53(84)86-8)55(5,6)57(65,66)67)26-38-39(58)20-34(21-40(38)59)41-17-18-78(74-41)50(60)61)42(71-47(80)45(72-52(83)85-7)54(3,4)56(62,63)64)19-32-12-9-31(10-13-32)11-14-33-22-69-51(70-23-33)76-24-35-15-16-36(25-76)79(35)37-28-87-29-37/h9-10,12-13,17-18,20-23,30,35-37,42-46,50H,15-16,19,24-29,68H2,1-8H3,(H,71,80)(H,72,83)(H,73,84)(H,75,81)/t35?,36?,42-,43-,44-,45+,46+/m0/s1
InChIKeyULLQABGQTFRPCP-CVEXROSJSA-N
MW1255.23 g/mol
LogP6.55
Rot. Bonds22

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-amino-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-amino-3-methylbutanoate (PubChem CID 146307513) has the molecular formula C57H68F10N12O9 and a molecular weight of 1255.23 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-amino-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-amino-3-methylbutanoate
PubChem CID146307513
Molecular FormulaC57H68F10N12O9
Molecular Weight1255.23 g/mol
Exact Mass1254.51
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-amino-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](N)C(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C57H68F10N12O9/c1-30(2)44(68)49(82)88-43(27-77(75-48(81)46(73-53(84)86-8)55(5,6)57(65,66)67)26-38-39(58)20-34(21-40(38)59)41-17-18-78(74-41)50(60)61)42(71-47(80)45(72-52(83)85-7)54(3,4)56(62,63)64)19-32-12-9-31(10-13-32)11-14-33-22-69-51(70-23-33)76-24-35-15-16-36(25-76)79(35)37-28-87-29-37/h9-10,12-13,17-18,20-23,30,35-37,42-46,50H,15-16,19,24-29,68H2,1-8H3,(H,71,80)(H,72,83)(H,73,84)(H,75,81)/t35?,36?,42-,43-,44-,45+,46+/m0/s1
InChIKeyULLQABGQTFRPCP-CVEXROSJSA-N
XLogP6.55
TPSA249.73 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.23
LogP ≤ 56.55
H-Bond Donors ≤ 55
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-amino-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-amino-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-amino-3-methylbutanoate (CID 146307513) 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-amino-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-amino-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-amino-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](N)C(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-amino-3-methylbutanoate?
The InChIKey is ULLQABGQTFRPCP-CVEXROSJSA-N. The full InChI is InChI=1S/C57H68F10N12O9/c1-30(2)44(68)49(82)88-43(27-77(75-48(81)46(73-53(84)86-8)55(5,6)57(65,66)67)26-38-39(58)20-34(21-40(38)59)41-17-18-78(74-41)50(60)61)42(71-47(80)45(72-52(83)85-7)54(3,4)56(62,63)64)19-32-12-9-31(10-13-32)11-14-33-22-69-51(70-23-33)76-24-35-15-16-36(25-76)79(35)37-28-87-29-37/h9-10,12-13,17-18,20-23,30,35-37,42-46,50H,15-16,19,24-29,68H2,1-8H3,(H,71,80)(H,72,83)(H,73,84)(H,75,81)/t35?,36?,42-,43-,44-,45+,46+/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-amino-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-amino-3-methylbutanoate has a molecular weight of 1255.23 g/mol, XLogP of 6.55, 22 rotatable bonds, 5 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-amino-3-methylbutanoate is sourced from PubChem (CID 146307513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).