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

C37H40FN5O3 — CID 25100117

IUPACmethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCn3c(C)cc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C37H40FN5O3/c1-24-20-28-8-13-30(40-35(44)32-22-39-43(37(2,3)4)34(32)26-6-11-29(38)12-7-26)21-33(28)42(24)19-17-25-16-18-41(23-25)31-14-9-27(10-15-31)36(45)46-5/h6-15,20-22,25H,16-19,23H2,1-5H3,(H,40,44)
InChIKeyHSFKOQVESNEZIQ-UHFFFAOYSA-N
MW621.76 g/mol
LogP7.66
Rot. Bonds8

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

methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (PubChem CID 25100117) has the molecular formula C37H40FN5O3 and a molecular weight of 621.76 g/mol. Its IUPAC name is methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
PubChem CID25100117
Molecular FormulaC37H40FN5O3
Molecular Weight621.76 g/mol
Exact Mass621.31
IUPAC Namemethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCn3c(C)cc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C37H40FN5O3/c1-24-20-28-8-13-30(40-35(44)32-22-39-43(37(2,3)4)34(32)26-6-11-29(38)12-7-26)21-33(28)42(24)19-17-25-16-18-41(23-25)31-14-9-27(10-15-31)36(45)46-5/h6-15,20-22,25H,16-19,23H2,1-5H3,(H,40,44)
InChIKeyHSFKOQVESNEZIQ-UHFFFAOYSA-N
XLogP7.66
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate with MolForge

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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
4-[[Oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester
CID 2140163
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
Ethyl 5-[2-(4-fluorophenyl)acetamido]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797798
4-[4-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
CID 16660328
Methyl 4-(7-carbamoyl-5-fluoroindazol-2-yl)benzoate
CID 24968122
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
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25099962
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25100115

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (CID 25100117) is methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CCn3c(C)cc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1.
What is the InChIKey of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The InChIKey is HSFKOQVESNEZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O3/c1-24-20-28-8-13-30(40-35(44)32-22-39-43(37(2,3)4)34(32)26-6-11-29(38)12-7-26)21-33(28)42(24)19-17-25-16-18-41(23-25)31-14-9-27(10-15-31)36(45)46-5/h6-15,20-22,25H,16-19,23H2,1-5H3,(H,40,44).
What are the key properties of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate has a molecular weight of 621.76 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 25100117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).