tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C37H40FN5O6 — CID 142504202

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-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(C(=O)OCc5ccccc5)cc4)CCCCC3)ccc21
InChIInChI=1S/C37H40FN5O6/c1-36(2,3)49-35(47)43-29-16-17-31(40-28(29)21-39-43)41-32(44)30-20-27(38)22-42(30)34(46)37(18-8-5-9-19-37)26-14-12-25(13-15-26)33(45)48-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,27,30H,5,8-9,18-20,22-23H2,1-3H3,(H,40,41,44)/t27-,30-/m1/s1
InChIKeyCSBNUTAFNVMNRL-POURPWNDSA-N
MW669.75 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504202) has the molecular formula C37H40FN5O6 and a molecular weight of 669.75 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504202
Molecular FormulaC37H40FN5O6
Molecular Weight669.75 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-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(C(=O)OCc5ccccc5)cc4)CCCCC3)ccc21
InChIInChI=1S/C37H40FN5O6/c1-36(2,3)49-35(47)43-29-16-17-31(40-28(29)21-39-43)41-32(44)30-20-27(38)22-42(30)34(46)37(18-8-5-9-19-37)26-14-12-25(13-15-26)33(45)48-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,27,30H,5,8-9,18-20,22-23H2,1-3H3,(H,40,41,44)/t27-,30-/m1/s1
InChIKeyCSBNUTAFNVMNRL-POURPWNDSA-N
XLogP6.35
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504202) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-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(C(=O)OCc5ccccc5)cc4)CCCCC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is CSBNUTAFNVMNRL-POURPWNDSA-N. The full InChI is InChI=1S/C37H40FN5O6/c1-36(2,3)49-35(47)43-29-16-17-31(40-28(29)21-39-43)41-32(44)30-20-27(38)22-42(30)34(46)37(18-8-5-9-19-37)26-14-12-25(13-15-26)33(45)48-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,27,30H,5,8-9,18-20,22-23H2,1-3H3,(H,40,41,44)/t27-,30-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).