ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate

C33H38Cl2FN5O7 — CID 90215503

About ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate (PubChem CID 90215503) has the molecular formula C33H38Cl2FN5O7 and a molecular weight of 706.60 g/mol. Its IUPAC name is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate
• PubChem CID: 90215503
• Molecular Formula: C33H38Cl2FN5O7
• Molecular Weight: 706.60 g/mol
• Exact Mass: 705.21
• IUPAC Name: ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2nc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cnc2C1
• InChI: InChI=1S/C33H38Cl2FN5O7/c1-9-45-29(42)40-13-12-22-24(17-40)37-16-23(39-22)19-14-25(46-18(2)26-20(34)10-11-21(36)27(26)35)28(38-15-19)41(30(43)47-32(3,4)5)31(44)48-33(6,7)8/h10-11,14-16,18H,9,12-13,17H2,1-8H3/t18-/m1/s1
• InChIKey: JRWPGSBOBSSCRR-GOSISDBHSA-N
• XLogP: 8.32
• TPSA: 133.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.60
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate?

The IUPAC name of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate (CID 90215503) is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate.

What is the SMILES notation for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate?

The canonical SMILES for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate is CCOC(=O)N1CCc2nc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cnc2C1.

What is the InChIKey of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate?

The InChIKey is JRWPGSBOBSSCRR-GOSISDBHSA-N. The full InChI is InChI=1S/C33H38Cl2FN5O7/c1-9-45-29(42)40-13-12-22-24(17-40)37-16-23(39-22)19-14-25(46-18(2)26-20(34)10-11-21(36)27(26)35)28(38-15-19)41(30(43)47-32(3,4)5)31(44)48-33(6,7)8/h10-11,14-16,18H,9,12-13,17H2,1-8H3/t18-/m1/s1.

What are the key properties of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate?

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate has a molecular weight of 706.60 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate is sourced from PubChem (CID 90215503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).