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

C34H36FN5O5S — CID 90398760

IUPACtert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12
InChIInChI=1S/C34H36FN5O5S/c1-22-9-11-26(12-10-22)46(42,43)40-21-29(27-7-6-8-30(35)31(27)44-5)28-17-23(18-36-32(28)40)24-19-37-39(20-24)25-13-15-38(16-14-25)33(41)45-34(2,3)4/h6-12,17-21,25H,13-16H2,1-5H3
InChIKeyDLSXVKVVEZAFDQ-UHFFFAOYSA-N
MW645.76 g/mol
LogP6.83
Rot. Bonds6

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

tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90398760) has the molecular formula C34H36FN5O5S and a molecular weight of 645.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90398760
Molecular FormulaC34H36FN5O5S
Molecular Weight645.76 g/mol
Exact Mass645.24
IUPAC Nametert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12
InChIInChI=1S/C34H36FN5O5S/c1-22-9-11-26(12-10-22)46(42,43)40-21-29(27-7-6-8-30(35)31(27)44-5)28-17-23(18-36-32(28)40)24-19-37-39(20-24)25-13-15-38(16-14-25)33(41)45-34(2,3)4/h6-12,17-21,25H,13-16H2,1-5H3
InChIKeyDLSXVKVVEZAFDQ-UHFFFAOYSA-N
XLogP6.83
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

tert-butyl 4-[[(Z)-3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
CID 58259122
4-[4-(1-benzenesulfonyl-3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amino]-pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-pyrazol-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67200881
12-Ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67361798
tert-butyl 4-(5-(3-fluorophenyl)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
CID 68758144
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxyphenyl)piperidine-1-carboxylate
CID 72944328
3-(3,5-difluoro-2-methoxyphenyl)-5-(1-(1-(ethylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 76283166
Tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
CID 76748173
4-[2-[4-[3-[3-Fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
CID 90029024
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CID 90030454
1-[4-[4-[3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 90030459
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxy phenyl)piperazine-1-carboxylate
CID 90030785
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-methoxyphenyl)piperazine-1-carboxylate
CID 90031001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90398760) is tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12.
What is the InChIKey of tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DLSXVKVVEZAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O5S/c1-22-9-11-26(12-10-22)46(42,43)40-21-29(27-7-6-8-30(35)31(27)44-5)28-17-23(18-36-32(28)40)24-19-37-39(20-24)25-13-15-38(16-14-25)33(41)45-34(2,3)4/h6-12,17-21,25H,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 645.76 g/mol, XLogP of 6.83, 6 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-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90398760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).