methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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

C52H58F10N10O8 — CID 138644907

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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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 138644907) has the molecular formula C52H58F10N10O8 and a molecular weight of 1141.08 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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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: 138644907
• Molecular Formula: C52H58F10N10O8
• Molecular Weight: 1141.08 g/mol
• Exact Mass: 1140.43
• 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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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(N3C[C@@H]4C[C@H]3CN4C3COC3)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/C52H58F10N10O8/c1-49(2,51(57,58)59)42(65-47(76)78-5)44(74)64-39(17-29-10-7-28(8-11-29)9-12-30-13-14-41(63-21-30)71-23-32-20-33(71)22-70(32)34-26-80-27-34)40(73)25-69(68-45(75)43(66-48(77)79-6)50(3,4)52(60,61)62)24-35-36(53)18-31(19-37(35)54)38-15-16-72(67-38)46(55)56/h7-8,10-11,13-16,18-19,21,32-34,39-40,42-43,46,73H,17,20,22-27H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t32-,33-,39-,40-,42+,43+/m0/s1
• InChIKey: BMMBKRIBCUXBQW-DDHMIOEBSA-N
• XLogP: 6.23
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.08
LogP ≤ 5	6.23
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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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 138644907) 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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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(N3C[C@@H]4C[C@H]3CN4C3COC3)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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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 BMMBKRIBCUXBQW-DDHMIOEBSA-N. The full InChI is InChI=1S/C52H58F10N10O8/c1-49(2,51(57,58)59)42(65-47(76)78-5)44(74)64-39(17-29-10-7-28(8-11-29)9-12-30-13-14-41(63-21-30)71-23-32-20-33(71)22-70(32)34-26-80-27-34)40(73)25-69(68-45(75)43(66-48(77)79-6)50(3,4)52(60,61)62)24-35-36(53)18-31(19-37(35)54)38-15-16-72(67-38)46(55)56/h7-8,10-11,13-16,18-19,21,32-34,39-40,42-43,46,73H,17,20,22-27H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t32-,33-,39-,40-,42+,43+/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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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 1141.08 g/mol, XLogP of 6.23, 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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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 138644907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).