1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

C52H49F3N14O7 — CID 139409481

IUPAC1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(OCOC(Cn2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC(F)(F)F)cc(-c2nc(-c3nc(-c4ccc(C5(C#N)CCC5)nc4)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C52H49F3N14O7/c1-28-37(39-21-61-48(58)46(63-39)41-25-68(3)49(70)43(65-41)30-12-32(72-4)16-33(13-30)73-5)23-69(66-28)22-36(18-52(53,54)55)76-27-75-35-15-31(14-34(17-35)74-6)44-50(71)67(2)24-40(64-44)45-47(57)60-20-38(62-45)29-8-9-42(59-19-29)51(26-56)10-7-11-51/h8-9,12-17,19-21,23-25,36H,7,10-11,18,22,27H2,1-6H3,(H2,57,60)(H2,58,61)
InChIKeyTWPCPIRTSXWAMG-UHFFFAOYSA-N
MW1039.05 g/mol
LogP6.87
Rot. Bonds17

About 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 139409481) has the molecular formula C52H49F3N14O7 and a molecular weight of 1039.05 g/mol. Its IUPAC name is 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
PubChem CID139409481
Molecular FormulaC52H49F3N14O7
Molecular Weight1039.05 g/mol
Exact Mass1038.39
IUPAC Name1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(OCOC(Cn2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC(F)(F)F)cc(-c2nc(-c3nc(-c4ccc(C5(C#N)CCC5)nc4)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C52H49F3N14O7/c1-28-37(39-21-61-48(58)46(63-39)41-25-68(3)49(70)43(65-41)30-12-32(72-4)16-33(13-30)73-5)23-69(66-28)22-36(18-52(53,54)55)76-27-75-35-15-31(14-34(17-35)74-6)44-50(71)67(2)24-40(64-44)45-47(57)60-20-38(62-45)29-8-9-42(59-19-29)51(26-56)10-7-11-51/h8-9,12-17,19-21,23-25,36H,7,10-11,18,22,27H2,1-6H3,(H2,57,60)(H2,58,61)
InChIKeyTWPCPIRTSXWAMG-UHFFFAOYSA-N
XLogP6.87
TPSA274.03 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.05
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 139409481) is 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is COc1cc(OCOC(Cn2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC(F)(F)F)cc(-c2nc(-c3nc(-c4ccc(C5(C#N)CCC5)nc4)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The InChIKey is TWPCPIRTSXWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F3N14O7/c1-28-37(39-21-61-48(58)46(63-39)41-25-68(3)49(70)43(65-41)30-12-32(72-4)16-33(13-30)73-5)23-69(66-28)22-36(18-52(53,54)55)76-27-75-35-15-31(14-34(17-35)74-6)44-50(71)67(2)24-40(64-44)45-47(57)60-20-38(62-45)29-8-9-42(59-19-29)51(26-56)10-7-11-51/h8-9,12-17,19-21,23-25,36H,7,10-11,18,22,27H2,1-6H3,(H2,57,60)(H2,58,61).
What are the key properties of 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?
1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 1039.05 g/mol, XLogP of 6.87, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-amino-6-[6-[3-[[1-[4-[5-amino-6-[6-(3,5-dimethoxyphenyl)-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-3-methylpyrazol-1-yl]-4,4,4-trifluorobutan-2-yl]oxymethoxy]-5-methoxyphenyl]-4-methyl-5-oxopyrazin-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 139409481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).