[3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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

C33H36F3N5O5S — CID 86726780

About [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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

[3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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 (PubChem CID 86726780) has the molecular formula C33H36F3N5O5S and a molecular weight of 671.74 g/mol. Its IUPAC name is [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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 Properties

• Compound Name: [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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
• PubChem CID: 86726780
• Molecular Formula: C33H36F3N5O5S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.24
• IUPAC Name: [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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
• SMILES: CSc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c(F)c1
• InChI: InChI=1S/C33H36F3N5O5S/c1-17(42)45-26-11-8-20-28(26)37-15-25(30(20)41-12-6-7-18(16-41)38-32(44)46-33(2,3)4)40-31(43)24-10-9-21(34)29(39-24)27-22(35)13-19(47-5)14-23(27)36/h9-10,13-15,18,26H,6-8,11-12,16H2,1-5H3,(H,38,44)(H,40,43)/t18-,26?/m0/s1
• InChIKey: MWEFWVCJOFSKHK-MDYZWHIJSA-N
• XLogP: 6.58
• TPSA: 122.75 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	671.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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?

The IUPAC name of [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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 (CID 86726780) is [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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.

What is the SMILES notation for [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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?

The canonical SMILES for [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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 is CSc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c(F)c1.

What is the InChIKey of [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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?

The InChIKey is MWEFWVCJOFSKHK-MDYZWHIJSA-N. The full InChI is InChI=1S/C33H36F3N5O5S/c1-17(42)45-26-11-8-20-28(26)37-15-25(30(20)41-12-6-7-18(16-41)38-32(44)46-33(2,3)4)40-31(43)24-10-9-21(34)29(39-24)27-22(35)13-19(47-5)14-23(27)36/h9-10,13-15,18,26H,6-8,11-12,16H2,1-5H3,(H,38,44)(H,40,43)/t18-,26?/m0/s1.

What are the key properties of [3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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?

[3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-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 has a molecular weight of 671.74 g/mol, XLogP of 6.58, 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-4-methylsulfanylphenyl)-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 is sourced from PubChem (CID 86726780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).