tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate

C33H37F2N8O2+ — CID 123379693

IUPACtert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c2c(F)cc(-c3cnn(CCC(C)C[n+]4cc5cc(-c6cnn(C)c6)cc(F)c5[nH]4)c3)cc12
InChIInChI=1S/C33H36F2N8O2/c1-7-29-26-11-22(13-28(35)31(26)43(38-29)32(44)45-33(3,4)5)25-15-37-41(19-25)9-8-20(2)16-42-18-23-10-21(12-27(34)30(23)39-42)24-14-36-40(6)17-24/h10-15,17-20H,7-9,16H2,1-6H3/p+1
InChIKeyBQKRIFRTBZUZEP-UHFFFAOYSA-O
MW615.71 g/mol
LogP6.42
Rot. Bonds8

About tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate

tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate (PubChem CID 123379693) has the molecular formula C33H37F2N8O2+ and a molecular weight of 615.71 g/mol. Its IUPAC name is tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate
PubChem CID123379693
Molecular FormulaC33H37F2N8O2+
Molecular Weight615.71 g/mol
Exact Mass615.30
IUPAC Nametert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c2c(F)cc(-c3cnn(CCC(C)C[n+]4cc5cc(-c6cnn(C)c6)cc(F)c5[nH]4)c3)cc12
InChIInChI=1S/C33H36F2N8O2/c1-7-29-26-11-22(13-28(35)31(26)43(38-29)32(44)45-33(3,4)5)25-15-37-41(19-25)9-8-20(2)16-42-18-23-10-21(12-27(34)30(23)39-42)24-14-36-40(6)17-24/h10-15,17-20H,7-9,16H2,1-6H3/p+1
InChIKeyBQKRIFRTBZUZEP-UHFFFAOYSA-O
XLogP6.42
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-{4-Fluoro-3-[(3-pyrrolidin-1-yl-propylamino)-methyl]-phenyl}-indazole-1-carboxylic acid tert-butyl ester
CID 68750572
Tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate
CID 91493269
Tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
CID 118077581
1-[4-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]pyrazol-1-yl]ethanone
CID 141079198
tert-butyl 4-[4-(4-fluorophenyl)-5-(1H-indazol-5-yl)indazol-1-yl]piperidine-1-carboxylate
CID 142763276
tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
CID 144844669
tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
CID 156792727
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
CID 156792785
tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine
CID 163465796
Tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate
CID 168902405
Tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406
Tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 168902449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate (CID 123379693) is tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate is CCc1nn(C(=O)OC(C)(C)C)c2c(F)cc(-c3cnn(CCC(C)C[n+]4cc5cc(-c6cnn(C)c6)cc(F)c5[nH]4)c3)cc12.
What is the InChIKey of tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate?
The InChIKey is BQKRIFRTBZUZEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36F2N8O2/c1-7-29-26-11-22(13-28(35)31(26)43(38-29)32(44)45-33(3,4)5)25-15-37-41(19-25)9-8-20(2)16-42-18-23-10-21(12-27(34)30(23)39-42)24-14-36-40(6)17-24/h10-15,17-20H,7-9,16H2,1-6H3/p+1.
What are the key properties of tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate?
tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate is sourced from PubChem (CID 123379693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).