methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C53H60F10N10O8 — CID 138644584

About methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 138644584) has the molecular formula C53H60F10N10O8 and a molecular weight of 1155.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138644584
• Molecular Formula: C53H60F10N10O8
• Molecular Weight: 1155.10 g/mol
• Exact Mass: 1154.44
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C53H60F10N10O8/c1-50(2,52(58,59)60)43(66-48(77)79-5)45(75)65-40(19-30-10-7-29(8-11-30)9-12-31-13-16-42(64-22-31)70-23-33-14-15-34(24-70)73(33)35-27-81-28-35)41(74)26-71(69-46(76)44(67-49(78)80-6)51(3,4)53(61,62)63)25-36-37(54)20-32(21-38(36)55)39-17-18-72(68-39)47(56)57/h7-8,10-11,13,16-18,20-22,33-35,40-41,43-44,47,74H,14-15,19,23-28H2,1-6H3,(H,65,75)(H,66,77)(H,67,78)(H,69,76)/t33?,34?,40-,41-,43+,44+/m0/s1
• InChIKey: QJBLXXGBHONKNO-BYFHAYTHSA-N
• XLogP: 6.62
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 138644584) is methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F.

What is the InChIKey of methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QJBLXXGBHONKNO-BYFHAYTHSA-N. The full InChI is InChI=1S/C53H60F10N10O8/c1-50(2,52(58,59)60)43(66-48(77)79-5)45(75)65-40(19-30-10-7-29(8-11-30)9-12-31-13-16-42(64-22-31)70-23-33-14-15-34(24-70)73(33)35-27-81-28-35)41(74)26-71(69-46(76)44(67-49(78)80-6)51(3,4)53(61,62)63)25-36-37(54)20-32(21-38(36)55)39-17-18-72(68-39)47(56)57/h7-8,10-11,13,16-18,20-22,33-35,40-41,43-44,47,74H,14-15,19,23-28H2,1-6H3,(H,65,75)(H,66,77)(H,67,78)(H,69,76)/t33?,34?,40-,41-,43+,44+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1155.10 g/mol, XLogP of 6.62, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138644584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).