bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate

C78H76N16O8 — CID 118305961

About bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate

bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate (PubChem CID 118305961) has the molecular formula C78H76N16O8 and a molecular weight of 1365.57 g/mol. Its IUPAC name is bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate
• PubChem CID: 118305961
• Molecular Formula: C78H76N16O8
• Molecular Weight: 1365.57 g/mol
• Exact Mass: 1364.60
• IUPAC Name: bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate
• SMILES: CCc1cncc(Nc2cc(COc3ccc(NC(=O)N(OC(=O)/C=C\C(=O)ON(C(=O)Nc4ccc(OCc5ccnc(Nc6cncc(CC)n6)c5)c5ccccc45)c4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1
• InChI: InChI=1S/C78H76N16O8/c1-11-53-43-79-45-69(83-53)87-67-39-51(35-37-81-67)47-99-63-31-29-61(57-17-13-15-19-59(57)63)85-75(97)93(71-41-65(77(5,6)7)89-91(71)55-25-21-49(3)22-26-55)101-73(95)33-34-74(96)102-94(72-42-66(78(8,9)10)90-92(72)56-27-23-50(4)24-28-56)76(98)86-62-30-32-64(60-20-16-14-18-58(60)62)100-48-52-36-38-82-68(40-52)88-70-46-80-44-54(12-2)84-70/h13-46H,11-12,47-48H2,1-10H3,(H,85,97)(H,86,98)(H,81,83,87)(H,82,84,88)/b34-33-
• InChIKey: IQUDJLJODMNJLI-YHZPTAEISA-N
• XLogP: 15.97
• TPSA: 272.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.57
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate?

The IUPAC name of bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate (CID 118305961) is bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate.

What is the SMILES notation for bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate?

The canonical SMILES for bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate is CCc1cncc(Nc2cc(COc3ccc(NC(=O)N(OC(=O)/C=C\C(=O)ON(C(=O)Nc4ccc(OCc5ccnc(Nc6cncc(CC)n6)c5)c5ccccc45)c4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.

What is the InChIKey of bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate?

The InChIKey is IQUDJLJODMNJLI-YHZPTAEISA-N. The full InChI is InChI=1S/C78H76N16O8/c1-11-53-43-79-45-69(83-53)87-67-39-51(35-37-81-67)47-99-63-31-29-61(57-17-13-15-19-59(57)63)85-75(97)93(71-41-65(77(5,6)7)89-91(71)55-25-21-49(3)22-26-55)101-73(95)33-34-74(96)102-94(72-42-66(78(8,9)10)90-92(72)56-27-23-50(4)24-28-56)76(98)86-62-30-32-64(60-20-16-14-18-58(60)62)100-48-52-36-38-82-68(40-52)88-70-46-80-44-54(12-2)84-70/h13-46H,11-12,47-48H2,1-10H3,(H,85,97)(H,86,98)(H,81,83,87)(H,82,84,88)/b34-33-.

What are the key properties of bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate?

bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate has a molecular weight of 1365.57 g/mol, XLogP of 15.97, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]carbamoyl]amino] (Z)-but-2-enedioate is sourced from PubChem (CID 118305961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).