[3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

C37H48F2N6O7S — CID 146616115

About [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

[3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 146616115) has the molecular formula C37H48F2N6O7S and a molecular weight of 758.89 g/mol. Its IUPAC name is [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

• Compound Name: [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
• PubChem CID: 146616115
• Molecular Formula: C37H48F2N6O7S
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.33
• IUPAC Name: [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
• SMILES: COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@H](C)C[C@H](NCOC(C)(C)C)C3)CCC4OC(C)=O)c(NC(=O)OC(C)(C)C)s2)c1F
• InChI: InChI=1S/C37H48F2N6O7S/c1-19-14-21(41-18-50-36(3,4)5)17-45(16-19)31-22-10-12-26(51-20(2)46)29(22)40-15-24(31)42-32(47)30-34(44-35(48)52-37(6,7)8)53-33(43-30)27-23(38)11-13-25(49-9)28(27)39/h11,13,15,19,21,26,41H,10,12,14,16-18H2,1-9H3,(H,42,47)(H,44,48)/t19-,21+,26?/m1/s1
• InChIKey: MWCFQQQUYNBSGM-AYIPWPNJSA-N
• XLogP: 7.22
• TPSA: 153.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 146616115) is [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

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

The canonical SMILES for [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@H](C)C[C@H](NCOC(C)(C)C)C3)CCC4OC(C)=O)c(NC(=O)OC(C)(C)C)s2)c1F.

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

The InChIKey is MWCFQQQUYNBSGM-AYIPWPNJSA-N. The full InChI is InChI=1S/C37H48F2N6O7S/c1-19-14-21(41-18-50-36(3,4)5)17-45(16-19)31-22-10-12-26(51-20(2)46)29(22)40-15-24(31)42-32(47)30-34(44-35(48)52-37(6,7)8)53-33(43-30)27-23(38)11-13-25(49-9)28(27)39/h11,13,15,19,21,26,41H,10,12,14,16-18H2,1-9H3,(H,42,47)(H,44,48)/t19-,21+,26?/m1/s1.

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

[3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 758.89 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 146616115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).