2-[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]acetic acid

C33H36F3N5O6 — CID 172764276

About 2-[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]acetic acid

2-[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]acetic acid (PubChem CID 172764276) has the molecular formula C33H36F3N5O6 and a molecular weight of 655.67 g/mol. Its IUPAC name is 2-[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]acetic acid.

Molecular Properties

• Compound Name: 2-[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]acetic acid
• PubChem CID: 172764276
• Molecular Formula: C33H36F3N5O6
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.26
• IUPAC Name: 2-[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]acetic acid
• SMILES: COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4CC(=O)O)ccc2F)c1F
• InChI: InChI=1S/C33H36F3N5O6/c1-33(2,3)47-32(45)38-18-6-5-13-41(16-18)30-19-8-7-17(14-25(42)43)28(19)37-15-23(30)40-31(44)22-11-9-21(35)29(39-22)26-20(34)10-12-24(46-4)27(26)36/h9-12,15,17-18H,5-8,13-14,16H2,1-4H3,(H,38,45)(H,40,44)(H,42,43)/t17?,18-/m0/s1
• InChIKey: MCHUEDHVFJIQGD-ZVAWYAOSSA-N
• XLogP: 5.82
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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]acetic acid?

The IUPAC name of 2-[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]acetic acid (CID 172764276) is 2-[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]acetic acid.

What is the SMILES notation for 2-[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]acetic acid?

The canonical SMILES for 2-[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]acetic acid is COc1ccc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)CCC4CC(=O)O)ccc2F)c1F.

What is the InChIKey of 2-[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]acetic acid?

The InChIKey is MCHUEDHVFJIQGD-ZVAWYAOSSA-N. The full InChI is InChI=1S/C33H36F3N5O6/c1-33(2,3)47-32(45)38-18-6-5-13-41(16-18)30-19-8-7-17(14-25(42)43)28(19)37-15-23(30)40-31(44)22-11-9-21(35)29(39-22)26-20(34)10-12-24(46-4)27(26)36/h9-12,15,17-18H,5-8,13-14,16H2,1-4H3,(H,38,45)(H,40,44)(H,42,43)/t17?,18-/m0/s1.

What are the key properties of 2-[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]acetic acid?

2-[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]acetic acid has a molecular weight of 655.67 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]acetic acid is sourced from PubChem (CID 172764276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).