methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate

C39H37ClF4N8O6S — CID 155478977

About methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate

methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate (PubChem CID 155478977) has the molecular formula C39H37ClF4N8O6S and a molecular weight of 857.29 g/mol. Its IUPAC name is methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate
• PubChem CID: 155478977
• Molecular Formula: C39H37ClF4N8O6S
• Molecular Weight: 857.29 g/mol
• Exact Mass: 856.22
• IUPAC Name: methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate
• SMILES: COC(=O)Nc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1CC[C@H]1C2(F)F
• InChI: InChI=1S/C39H37ClF4N8O6S/c1-38(2,55)13-12-22-6-7-23(24-9-11-27(40)31-33(24)51(3)48-36(31)50-59(5,56)57)32(45-22)28(16-19-14-20(41)17-21(42)15-19)46-29(53)18-52-34-30(35(49-52)47-37(54)58-4)25-8-10-26(25)39(34,43)44/h6-7,9,11,14-15,17,25-26,28,55H,8,10,16,18H2,1-5H3,(H,46,53)(H,48,50)(H,47,49,54)/t25-,26+,28-/m0/s1
• InChIKey: ICRNOWRCVAMRJY-REUBFRLUSA-N
• XLogP: 6.13
• TPSA: 182.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.29
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?

The IUPAC name of methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate (CID 155478977) is methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?

The canonical SMILES for methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate is COC(=O)Nc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1CC[C@H]1C2(F)F.

What is the InChIKey of methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?

The InChIKey is ICRNOWRCVAMRJY-REUBFRLUSA-N. The full InChI is InChI=1S/C39H37ClF4N8O6S/c1-38(2,55)13-12-22-6-7-23(24-9-11-27(40)31-33(24)51(3)48-36(31)50-59(5,56)57)32(45-22)28(16-19-14-20(41)17-21(42)15-19)46-29(53)18-52-34-30(35(49-52)47-37(54)58-4)25-8-10-26(25)39(34,43)44/h6-7,9,11,14-15,17,25-26,28,55H,8,10,16,18H2,1-5H3,(H,46,53)(H,48,50)(H,47,49,54)/t25-,26+,28-/m0/s1.

What are the key properties of methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?

methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate has a molecular weight of 857.29 g/mol, XLogP of 6.13, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,5R)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate is sourced from PubChem (CID 155478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).