tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C30H32F5N5O5 — CID 142504234

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1
InChIKeyMYXHXHMCHYXSPZ-XMSQKQJNSA-N
MW637.61 g/mol
LogP5.68
Rot. Bonds6

About tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504234) has the molecular formula C30H32F5N5O5 and a molecular weight of 637.61 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504234
Molecular FormulaC30H32F5N5O5
Molecular Weight637.61 g/mol
Exact Mass637.23
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1
InChIKeyMYXHXHMCHYXSPZ-XMSQKQJNSA-N
XLogP5.68
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504234) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is MYXHXHMCHYXSPZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 637.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).