[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid

C32H35F3N6O7 — CID 90279324

About [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid

[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (PubChem CID 90279324) has the molecular formula C32H35F3N6O7 and a molecular weight of 672.66 g/mol. Its IUPAC name is [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
• PubChem CID: 90279324
• Molecular Formula: C32H35F3N6O7
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.25
• IUPAC Name: [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
• 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)O)[C@H]1O
• InChI: InChI=1S/C32H35F3N6O7/c1-14-12-41(13-21(28(14)43)38-30(45)46)27-15-8-9-22(42)24(15)36-11-20(27)37-29(44)26-19(39-31(47)48-32(2,3)4)10-18(35)25(40-26)23-16(33)6-5-7-17(23)34/h5-7,10-11,14,21-22,28,38,42-43H,8-9,12-13H2,1-4H3,(H,37,44)(H,39,47)(H,45,46)/t14-,21+,22?,28-/m0/s1
• InChIKey: NIGOMSMILKTHAQ-VZZHNXIHSA-N
• XLogP: 4.59
• TPSA: 186.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The IUPAC name of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (CID 90279324) is [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid 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)O)[C@H]1O.

What is the InChIKey of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The InChIKey is NIGOMSMILKTHAQ-VZZHNXIHSA-N. The full InChI is InChI=1S/C32H35F3N6O7/c1-14-12-41(13-21(28(14)43)38-30(45)46)27-15-8-9-22(42)24(15)36-11-20(27)37-29(44)26-19(39-31(47)48-32(2,3)4)10-18(35)25(40-26)23-16(33)6-5-7-17(23)34/h5-7,10-11,14,21-22,28,38,42-43H,8-9,12-13H2,1-4H3,(H,37,44)(H,39,47)(H,45,46)/t14-,21+,22?,28-/m0/s1.

What are the key properties of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid has a molecular weight of 672.66 g/mol, XLogP of 4.59, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).