[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

C37H37FN7O3+ — CID 154018698

IUPAC[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCNc1c(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)c(C4=[N+]=CN=C4)cc3[nH]2)cnn1-c1ccc(Oc2ccccc2F)c(C)c1
InChIInChI=1S/C37H36FN7O3/c1-22(2)44-13-11-26(12-14-44)47-35-17-24-16-31(43-30(24)18-27(35)32-20-40-21-41-32)36(46)28-19-42-45(37(28)39-4)25-9-10-33(23(3)15-25)48-34-8-6-5-7-29(34)38/h5-10,15-22,26H,11-14H2,1-4H3,(H,39,42,46)/p+1
InChIKeyAAONOGURBZCDBF-UHFFFAOYSA-O
MW646.75 g/mol
LogP6.09
Rot. Bonds10

About [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (PubChem CID 154018698) has the molecular formula C37H37FN7O3+ and a molecular weight of 646.75 g/mol. Its IUPAC name is [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
PubChem CID154018698
Molecular FormulaC37H37FN7O3+
Molecular Weight646.75 g/mol
Exact Mass646.29
IUPAC Name[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCNc1c(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)c(C4=[N+]=CN=C4)cc3[nH]2)cnn1-c1ccc(Oc2ccccc2F)c(C)c1
InChIInChI=1S/C37H36FN7O3/c1-22(2)44-13-11-26(12-14-44)47-35-17-24-16-31(43-30(24)18-27(35)32-20-40-21-41-32)36(46)28-19-42-45(37(28)39-4)25-9-10-33(23(3)15-25)48-34-8-6-5-7-29(34)38/h5-10,15-22,26H,11-14H2,1-4H3,(H,39,42,46)/p+1
InChIKeyAAONOGURBZCDBF-UHFFFAOYSA-O
XLogP6.09
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 118138245
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CID 118138283
CID 118138283
CID 118138358
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CID 118138364
CID 118138364
CID 118138368
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CID 118138388
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CID 118138411
CID 118138411

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The IUPAC name of [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (CID 154018698) is [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The canonical SMILES for [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is CNc1c(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)c(C4=[N+]=CN=C4)cc3[nH]2)cnn1-c1ccc(Oc2ccccc2F)c(C)c1.
What is the InChIKey of [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The InChIKey is AAONOGURBZCDBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36FN7O3/c1-22(2)44-13-11-26(12-14-44)47-35-17-24-16-31(43-30(24)18-27(35)32-20-40-21-41-32)36(46)28-19-42-45(37(28)39-4)25-9-10-33(23(3)15-25)48-34-8-6-5-7-29(34)38/h5-10,15-22,26H,11-14H2,1-4H3,(H,39,42,46)/p+1.
What are the key properties of [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
[1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone has a molecular weight of 646.75 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluorophenoxy)-3-methylphenyl]-5-(methylamino)pyrazol-4-yl]-[6-imidazol-3-ium-4-yl-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 154018698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).