[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen

C33H40F3N5O6 — CID 144671599

About [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen

[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen (PubChem CID 144671599) has the molecular formula C33H40F3N5O6 and a molecular weight of 659.71 g/mol. Its IUPAC name is [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen.

Molecular Properties

• Compound Name: [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen
• PubChem CID: 144671599
• Molecular Formula: C33H40F3N5O6
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.29
• IUPAC Name: [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen
• SMILES: COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c1F.[H][H].[H][H]
• InChI: InChI=1S/C33H36F3N5O6.2H2/c1-17(42)46-25-12-8-19-28(25)37-15-23(30(19)41-14-6-7-18(16-41)38-32(44)47-33(2,3)4)40-31(43)22-11-9-21(35)29(39-22)26-20(34)10-13-24(45-5)27(26)36;;/h9-11,13,15,18,25H,6-8,12,14,16H2,1-5H3,(H,38,44)(H,40,43);2*1H/t18-,25?;;/m0../s1
• InChIKey: IJWBMXYPDPUXBS-ZWRKHCJBSA-N
• XLogP: 6.36
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen?

The IUPAC name of [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen (CID 144671599) is [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen.

What is the SMILES notation for [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen?

The canonical SMILES for [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen is COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c1F.[H][H].[H][H].

What is the InChIKey of [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen?

The InChIKey is IJWBMXYPDPUXBS-ZWRKHCJBSA-N. The full InChI is InChI=1S/C33H36F3N5O6.2H2/c1-17(42)46-25-12-8-19-28(25)37-15-23(30(19)41-14-6-7-18(16-41)38-32(44)47-33(2,3)4)40-31(43)22-11-9-21(35)29(39-22)26-20(34)10-13-24(45-5)27(26)36;;/h9-11,13,15,18,25H,6-8,12,14,16H2,1-5H3,(H,38,44)(H,40,43);2*1H/t18-,25?;;/m0../s1.

What are the key properties of [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen?

[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen has a molecular weight of 659.71 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen is sourced from PubChem (CID 144671599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).