methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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

C52H62F10N10O8 — CID 138644726

About methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 138644726) has the molecular formula C52H62F10N10O8 and a molecular weight of 1145.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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: 138644726
• Molecular Formula: C52H62F10N10O8
• Molecular Weight: 1145.11 g/mol
• Exact Mass: 1144.46
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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(CC(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/C52H62F10N10O8/c1-49(2,51(57,58)59)43(65-47(76)78-5)45(74)64-39(17-28-7-9-29(10-8-28)30-11-14-42(63-20-30)69-21-32-12-13-33(22-69)72(32)34-26-80-27-34)40(73)24-71(68-46(75)44(66-48(77)79-6)50(3,4)52(60,61)62)23-35-36(53)18-31(19-37(35)54)38-15-16-70(67-38)25-41(55)56/h7-11,14-16,18-20,32-34,39-41,43-44,73H,12-13,17,21-27H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t32?,33?,39-,40-,43+,44+/m0/s1
• InChIKey: CTSIUMIRCNWYGZ-CTQZCTIFSA-N
• XLogP: 6.76
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.11
LogP ≤ 5	6.76
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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 138644726) is methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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(CC(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-(2,2-difluoroethyl)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 CTSIUMIRCNWYGZ-CTQZCTIFSA-N. The full InChI is InChI=1S/C52H62F10N10O8/c1-49(2,51(57,58)59)43(65-47(76)78-5)45(74)64-39(17-28-7-9-29(10-8-28)30-11-14-42(63-20-30)69-21-32-12-13-33(22-69)72(32)34-26-80-27-34)40(73)24-71(68-46(75)44(66-48(77)79-6)50(3,4)52(60,61)62)23-35-36(53)18-31(19-37(35)54)38-15-16-70(67-38)25-41(55)56/h7-11,14-16,18-20,32-34,39-41,43-44,73H,12-13,17,21-27H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t32?,33?,39-,40-,43+,44+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 1145.11 g/mol, XLogP of 6.76, 21 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-(2,2-difluoroethyl)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 138644726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).