tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate

C36H43F3N6O7 — CID 86726754

About tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate

tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate (PubChem CID 86726754) has the molecular formula C36H43F3N6O7 and a molecular weight of 728.77 g/mol. Its IUPAC name is tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate
• PubChem CID: 86726754
• Molecular Formula: C36H43F3N6O7
• Molecular Weight: 728.77 g/mol
• Exact Mass: 728.31
• IUPAC Name: tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate
• SMILES: C[C@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3NC(=O)OC(C)(C)C)cnc3c2CCC3O)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
• InChI: InChI=1S/C36H43F3N6O7/c1-17-15-45(16-24(31(17)47)43-34(50)52-36(5,6)7)30-18-11-12-25(46)27(18)40-14-23(30)41-32(48)29-22(42-33(49)51-35(2,3)4)13-21(39)28(44-29)26-19(37)9-8-10-20(26)38/h8-10,13-14,17,24-25,31,46-47H,11-12,15-16H2,1-7H3,(H,41,48)(H,42,49)(H,43,50)/t17-,24+,25?,31+/m0/s1
• InChIKey: LXJXFNGLHAVERU-OWFSMSKKSA-N
• XLogP: 5.85
• TPSA: 175.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate (CID 86726754) is tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate is C[C@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3NC(=O)OC(C)(C)C)cnc3c2CCC3O)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.

What is the InChIKey of tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate?

The InChIKey is LXJXFNGLHAVERU-OWFSMSKKSA-N. The full InChI is InChI=1S/C36H43F3N6O7/c1-17-15-45(16-24(31(17)47)43-34(50)52-36(5,6)7)30-18-11-12-25(46)27(18)40-14-23(30)41-32(48)29-22(42-33(49)51-35(2,3)4)13-21(39)28(44-29)26-19(37)9-8-10-20(26)38/h8-10,13-14,17,24-25,31,46-47H,11-12,15-16H2,1-7H3,(H,41,48)(H,42,49)(H,43,50)/t17-,24+,25?,31+/m0/s1.

What are the key properties of tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate?

tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate has a molecular weight of 728.77 g/mol, XLogP of 5.85, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(2,6-difluorophenyl)-5-fluoro-2-[[7-hydroxy-4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 86726754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).