[3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

C31H35F2N7O5 — CID 123170888

About [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

[3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 123170888) has the molecular formula C31H35F2N7O5 and a molecular weight of 623.66 g/mol. Its IUPAC name is [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

• Compound Name: [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
• PubChem CID: 123170888
• Molecular Formula: C31H35F2N7O5
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.27
• IUPAC Name: [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
• SMILES: CC(=O)OC1CCc2c1ncc(NC(=O)c1nc(-c3c(F)cccc3F)cnc1N)c2N1CCCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H35F2N7O5/c1-16(41)44-23-11-10-18-25(23)35-14-22(27(18)40-12-6-7-17(15-40)37-30(43)45-31(2,3)4)39-29(42)26-28(34)36-13-21(38-26)24-19(32)8-5-9-20(24)33/h5,8-9,13-14,17,23H,6-7,10-12,15H2,1-4H3,(H2,34,36)(H,37,43)(H,39,42)
• InChIKey: MWQRCFRGRAJTEV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 161.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?

The IUPAC name of [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 123170888) is [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[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-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?

The canonical SMILES for [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is CC(=O)OC1CCc2c1ncc(NC(=O)c1nc(-c3c(F)cccc3F)cnc1N)c2N1CCCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?

The InChIKey is MWQRCFRGRAJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O5/c1-16(41)44-23-11-10-18-25(23)35-14-22(27(18)40-12-6-7-17(15-40)37-30(43)45-31(2,3)4)39-29(42)26-28(34)36-13-21(38-26)24-19(32)8-5-9-20(24)33/h5,8-9,13-14,17,23H,6-7,10-12,15H2,1-4H3,(H2,34,36)(H,37,43)(H,39,42).

What are the key properties of [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?

[3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 623.66 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-amino-6-(2,6-difluorophenyl)pyrazine-2-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 123170888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).