tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate

C41H42FN5O5S — CID 118524082

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H42FN5O5S/c1-27-9-12-34(13-10-27)53(49,50)47-26-37(32-23-44-46(25-32)24-28-7-6-8-33(42)19-28)36-20-31(22-43-39(36)47)30-11-14-35(38(21-30)51-5)29-15-17-45(18-16-29)40(48)52-41(2,3)4/h6-14,19-23,25-26,29H,15-18,24H2,1-5H3
InChIKeyNRJKDYSAGJLCSX-UHFFFAOYSA-N
MW735.88 g/mol
LogP8.42
Rot. Bonds8

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 118524082) has the molecular formula C41H42FN5O5S and a molecular weight of 735.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
PubChem CID118524082
Molecular FormulaC41H42FN5O5S
Molecular Weight735.88 g/mol
Exact Mass735.29
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H42FN5O5S/c1-27-9-12-34(13-10-27)53(49,50)47-26-37(32-23-44-46(25-32)24-28-7-6-8-33(42)19-28)36-20-31(22-43-39(36)47)30-11-14-35(38(21-30)51-5)29-15-17-45(18-16-29)40(48)52-41(2,3)4/h6-14,19-23,25-26,29H,15-18,24H2,1-5H3
InChIKeyNRJKDYSAGJLCSX-UHFFFAOYSA-N
XLogP8.42
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate (CID 118524082) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate is COc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is NRJKDYSAGJLCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O5S/c1-27-9-12-34(13-10-27)53(49,50)47-26-37(32-23-44-46(25-32)24-28-7-6-8-33(42)19-28)36-20-31(22-43-39(36)47)30-11-14-35(38(21-30)51-5)29-15-17-45(18-16-29)40(48)52-41(2,3)4/h6-14,19-23,25-26,29H,15-18,24H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 735.88 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118524082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).