methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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

C51H60F10N10O8 — CID 140908317

About methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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 140908317) has the molecular formula C51H60F10N10O8 and a molecular weight of 1131.08 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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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: 140908317
• Molecular Formula: C51H60F10N10O8
• Molecular Weight: 1131.08 g/mol
• Exact Mass: 1130.44
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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(-c2ccc(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/C51H60F10N10O8/c1-48(2,50(56,57)58)41(64-46(75)77-5)43(73)63-38(17-27-7-9-28(10-8-27)29-11-14-40(62-20-29)68-21-31-12-13-32(22-68)71(31)33-25-79-26-33)39(72)24-69(67-44(74)42(65-47(76)78-6)49(3,4)51(59,60)61)23-34-35(52)18-30(19-36(34)53)37-15-16-70(66-37)45(54)55/h7-11,14-16,18-20,31-33,38-39,41-42,45,72H,12-13,17,21-26H2,1-6H3,(H,63,73)(H,64,75)(H,65,76)(H,67,74)/t31?,32?,38-,39-,41+,42+/m0/s1
• InChIKey: YUXNPAQMHCRRJC-RIWOTRHASA-N
• XLogP: 6.89
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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 140908317) is methyl N-[(2S)-1-[2-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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(-c2ccc(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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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 YUXNPAQMHCRRJC-RIWOTRHASA-N. The full InChI is InChI=1S/C51H60F10N10O8/c1-48(2,50(56,57)58)41(64-46(75)77-5)43(73)63-38(17-27-7-9-28(10-8-27)29-11-14-40(62-20-29)68-21-31-12-13-32(22-68)71(31)33-25-79-26-33)39(72)24-69(67-44(74)42(65-47(76)78-6)49(3,4)51(59,60)61)23-34-35(52)18-30(19-36(34)53)37-15-16-70(66-37)45(54)55/h7-11,14-16,18-20,31-33,38-39,41-42,45,72H,12-13,17,21-26H2,1-6H3,(H,63,73)(H,64,75)(H,65,76)(H,67,74)/t31?,32?,38-,39-,41+,42+/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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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 1131.08 g/mol, XLogP of 6.89, 20 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-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]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 140908317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).