3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile

C26H15ClFN5O3 — CID 134409071

IUPAC3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C=O)ccc5[nH]4)c3N)c(Cl)c2)c1F
InChIInChI=1S/C26H15ClFN5O3/c27-19-10-17(36-23-3-1-2-15(11-29)24(23)28)5-7-22(19)33-26(30)18(12-31-33)25(35)21-9-16-8-14(13-34)4-6-20(16)32-21/h1-10,12-13,32H,30H2
InChIKeyXXVQXTLUGASNRD-UHFFFAOYSA-N
MW499.89 g/mol
LogP5.44
Rot. Bonds6

About 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile

3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile (PubChem CID 134409071) has the molecular formula C26H15ClFN5O3 and a molecular weight of 499.89 g/mol. Its IUPAC name is 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile
PubChem CID134409071
Molecular FormulaC26H15ClFN5O3
Molecular Weight499.89 g/mol
Exact Mass499.08
IUPAC Name3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C=O)ccc5[nH]4)c3N)c(Cl)c2)c1F
InChIInChI=1S/C26H15ClFN5O3/c27-19-10-17(36-23-3-1-2-15(11-29)24(23)28)5-7-22(19)33-26(30)18(12-31-33)25(35)21-9-16-8-14(13-34)4-6-20(16)32-21/h1-10,12-13,32H,30H2
InChIKeyXXVQXTLUGASNRD-UHFFFAOYSA-N
XLogP5.44
TPSA126.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
CID 118138317
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 134408955
[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate
CID 174808659
[5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211689
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 118141491
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409146
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
CID 163433037
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile?
The IUPAC name of 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile (CID 134409071) is 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile is N#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C=O)ccc5[nH]4)c3N)c(Cl)c2)c1F.
What is the InChIKey of 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile?
The InChIKey is XXVQXTLUGASNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFN5O3/c27-19-10-17(36-23-3-1-2-15(11-29)24(23)28)5-7-22(19)33-26(30)18(12-31-33)25(35)21-9-16-8-14(13-34)4-6-20(16)32-21/h1-10,12-13,32H,30H2.
What are the key properties of 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile?
3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile has a molecular weight of 499.89 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 134409071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).