tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H35F2N5O4S — CID 167574534

IUPACtert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc(CS(C)(=O)=O)cc(-c6ccc(F)cc6F)c5)cnn4c3)cn2)CC1
InChIInChI=1S/C34H35F2N5O4S/c1-34(2,3)45-33(42)39-11-9-28(10-12-39)40-20-26(17-37-40)23-5-8-32-30(18-38-41(32)19-23)25-14-22(21-46(4,43)44)13-24(15-25)29-7-6-27(35)16-31(29)36/h5-8,13-20,28H,9-12,21H2,1-4H3
InChIKeyQLPVITKKDNMRAQ-UHFFFAOYSA-N
MW647.75 g/mol
LogP6.93
Rot. Bonds6

About tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167574534) has the molecular formula C34H35F2N5O4S and a molecular weight of 647.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167574534
Molecular FormulaC34H35F2N5O4S
Molecular Weight647.75 g/mol
Exact Mass647.24
IUPAC Nametert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc(CS(C)(=O)=O)cc(-c6ccc(F)cc6F)c5)cnn4c3)cn2)CC1
InChIInChI=1S/C34H35F2N5O4S/c1-34(2,3)45-33(42)39-11-9-28(10-12-39)40-20-26(17-37-40)23-5-8-32-30(18-38-41(32)19-23)25-14-22(21-46(4,43)44)13-24(15-25)29-7-6-27(35)16-31(29)36/h5-8,13-20,28H,9-12,21H2,1-4H3
InChIKeyQLPVITKKDNMRAQ-UHFFFAOYSA-N
XLogP6.93
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048787
Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048482
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048820
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127050518
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
Tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66729431
4-(4-(2-Cyano-pyridin-4-yl)-3-{3-[(2,5-difluoro-benzenesulfonyl)-methoxymethyl-amino]-2-fluoro-phenyl}-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 66729576
Ethyl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 68021975
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-methylpyridin-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 68022025
Propan-2-yl 4-[5-(3-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 68022215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 167574534) is tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc(CS(C)(=O)=O)cc(-c6ccc(F)cc6F)c5)cnn4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QLPVITKKDNMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O4S/c1-34(2,3)45-33(42)39-11-9-28(10-12-39)40-20-26(17-37-40)23-5-8-32-30(18-38-41(32)19-23)25-14-22(21-46(4,43)44)13-24(15-25)29-7-6-27(35)16-31(29)36/h5-8,13-20,28H,9-12,21H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 647.75 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167574534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).