ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate

C37H40FN5O3 — CID 25099959

IUPACethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(CCn3ccc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C37H40FN5O3/c1-5-46-36(45)28-9-14-31(15-10-28)42-20-17-25(24-42)16-19-41-21-18-26-8-13-30(22-33(26)41)40-35(44)32-23-39-43(37(2,3)4)34(32)27-6-11-29(38)12-7-27/h6-15,18,21-23,25H,5,16-17,19-20,24H2,1-4H3,(H,40,44)
InChIKeyZUINUKSJRDVQIH-UHFFFAOYSA-N
MW621.76 g/mol
LogP7.74
Rot. Bonds9

About ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (PubChem CID 25099959) has the molecular formula C37H40FN5O3 and a molecular weight of 621.76 g/mol. Its IUPAC name is ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
PubChem CID25099959
Molecular FormulaC37H40FN5O3
Molecular Weight621.76 g/mol
Exact Mass621.31
IUPAC Nameethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(CCn3ccc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C37H40FN5O3/c1-5-46-36(45)28-9-14-31(15-10-28)42-20-17-25(24-42)16-19-41-21-18-26-8-13-30(22-33(26)41)40-35(44)32-23-39-43(37(2,3)4)34(32)27-6-11-29(38)12-7-27/h6-15,18,21-23,25H,5,16-17,19-20,24H2,1-4H3,(H,40,44)
InChIKeyZUINUKSJRDVQIH-UHFFFAOYSA-N
XLogP7.74
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
19-Methyl-3-(2-methylpropyl)-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 46889911
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
19-Methyl-3-(3-methylbutyl)-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 46889912
4-[[Oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester
CID 2140163
Ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate
CID 46228044
Ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate
CID 162660633
Ethyl 2-acetylamino-5-[5-(4-fluorophenyl)-1-isonicotinoyl-1h-pyrazol-3-yl]benzoate
CID 139267575
Ethyl 2-fluoro-4-((1-(tetrahydro-2h-pyran-2-yl)-1h-indazol-6-yl)amino)benzoate
CID 177694341
methyl 4-(2-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl)acetamido)benzoate
CID 42111242
ethyl 4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1355988
methyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxamido)benzoate
CID 2140159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (CID 25099959) is ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(CCn3ccc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1.
What is the InChIKey of ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The InChIKey is ZUINUKSJRDVQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O3/c1-5-46-36(45)28-9-14-31(15-10-28)42-20-17-25(24-42)16-19-41-21-18-26-8-13-30(22-33(26)41)40-35(44)32-23-39-43(37(2,3)4)34(32)27-6-11-29(38)12-7-27/h6-15,18,21-23,25H,5,16-17,19-20,24H2,1-4H3,(H,40,44).
What are the key properties of ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate has a molecular weight of 621.76 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 25099959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).