5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C60H60FN21O4+2 — CID 170071914

IUPAC5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cccc(OC2CCC(N)CC2)c1-c1cc(Nc2cnc(C#N)cn2)[n+](N[C@H]2CC[C@@H](Oc3c(C)cccc3-c3cc(Nc4cnc(C#N)cn4)[n+](N[C@H]4CC[C@@H](Oc5c(F)cccc5-c5cc(Nc6cnc(C#N)cn6)n[nH]5)C4)[nH]3)C2)[nH]1
InChIInChI=1S/C60H58FN21O4/c1-34-6-3-7-45(59(34)85-42-18-14-36(20-42)78-82-57(74-55-33-68-40(27-64)30-71-55)24-49(80-82)58-50(83-2)10-5-11-51(58)84-41-16-12-35(65)13-17-41)48-23-56(73-54-32-67-39(26-63)29-70-54)81(79-48)77-37-15-19-43(21-37)86-60-44(8-4-9-46(60)61)47-22-52(76-75-47)72-53-31-66-38(25-62)28-69-53/h3-11,22-24,28-33,35-37,41-43,77-78H,12-21,65H2,1-2H3,(H4,66,67,68,69,70,71,72,73,74,75,76,79,80)/p+2/t35?,36-,37-,41?,42+,43+/m0/s1
InChIKeyVWJRZRZKCFQGCG-FLUBIEDVSA-P
MW1158.28 g/mol
LogP8.05
Rot. Bonds20

About 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 170071914) has the molecular formula C60H60FN21O4+2 and a molecular weight of 1158.28 g/mol. Its IUPAC name is 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID170071914
Molecular FormulaC60H60FN21O4+2
Molecular Weight1158.28 g/mol
Exact Mass1157.51
IUPAC Name5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cccc(OC2CCC(N)CC2)c1-c1cc(Nc2cnc(C#N)cn2)[n+](N[C@H]2CC[C@@H](Oc3c(C)cccc3-c3cc(Nc4cnc(C#N)cn4)[n+](N[C@H]4CC[C@@H](Oc5c(F)cccc5-c5cc(Nc6cnc(C#N)cn6)n[nH]5)C4)[nH]3)C2)[nH]1
InChIInChI=1S/C60H58FN21O4/c1-34-6-3-7-45(59(34)85-42-18-14-36(20-42)78-82-57(74-55-33-68-40(27-64)30-71-55)24-49(80-82)58-50(83-2)10-5-11-51(58)84-41-16-12-35(65)13-17-41)48-23-56(73-54-32-67-39(26-63)29-70-54)81(79-48)77-37-15-19-43(21-37)86-60-44(8-4-9-46(60)61)47-22-52(76-75-47)72-53-31-66-38(25-62)28-69-53/h3-11,22-24,28-33,35-37,41-43,77-78H,12-21,65H2,1-2H3,(H4,66,67,68,69,70,71,72,73,74,75,76,79,80)/p+2/t35?,36-,37-,41?,42+,43+/m0/s1
InChIKeyVWJRZRZKCFQGCG-FLUBIEDVSA-P
XLogP8.05
TPSA339.82 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.28
LogP ≤ 58.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 170071914) is 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cccc(OC2CCC(N)CC2)c1-c1cc(Nc2cnc(C#N)cn2)[n+](N[C@H]2CC[C@@H](Oc3c(C)cccc3-c3cc(Nc4cnc(C#N)cn4)[n+](N[C@H]4CC[C@@H](Oc5c(F)cccc5-c5cc(Nc6cnc(C#N)cn6)n[nH]5)C4)[nH]3)C2)[nH]1.
What is the InChIKey of 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is VWJRZRZKCFQGCG-FLUBIEDVSA-P. The full InChI is InChI=1S/C60H58FN21O4/c1-34-6-3-7-45(59(34)85-42-18-14-36(20-42)78-82-57(74-55-33-68-40(27-64)30-71-55)24-49(80-82)58-50(83-2)10-5-11-51(58)84-41-16-12-35(65)13-17-41)48-23-56(73-54-32-67-39(26-63)29-70-54)81(79-48)77-37-15-19-43(21-37)86-60-44(8-4-9-46(60)61)47-22-52(76-75-47)72-53-31-66-38(25-62)28-69-53/h3-11,22-24,28-33,35-37,41-43,77-78H,12-21,65H2,1-2H3,(H4,66,67,68,69,70,71,72,73,74,75,76,79,80)/p+2/t35?,36-,37-,41?,42+,43+/m0/s1.
What are the key properties of 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 1158.28 g/mol, XLogP of 8.05, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-[(1R,3S)-3-[[5-[2-[(1R,3S)-3-[[5-[2-(4-aminocyclohexyl)oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-methylphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxy-3-fluorophenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 170071914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).