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

C36H40FN5O5 — CID 142504039

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)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(OCc5ccccc5)cc4)CCCCC3)ccc21
InChIInChI=1S/C36H40FN5O5/c1-35(2,3)47-34(45)42-29-16-17-31(39-28(29)21-38-42)40-32(43)30-20-26(37)22-41(30)33(44)36(18-8-5-9-19-36)25-12-14-27(15-13-25)46-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,26,30H,5,8-9,18-20,22-23H2,1-3H3,(H,39,40,43)/t26-,30-/m1/s1
InChIKeyWFWYAVPJBMHHLW-PDDLMNHVSA-N
MW641.74 g/mol
LogP6.57
Rot. Bonds7

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

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504039) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504039
Molecular FormulaC36H40FN5O5
Molecular Weight641.74 g/mol
Exact Mass641.30
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)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(OCc5ccccc5)cc4)CCCCC3)ccc21
InChIInChI=1S/C36H40FN5O5/c1-35(2,3)47-34(45)42-29-16-17-31(39-28(29)21-38-42)40-32(43)30-20-26(37)22-41(30)33(44)36(18-8-5-9-19-36)25-12-14-27(15-13-25)46-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,26,30H,5,8-9,18-20,22-23H2,1-3H3,(H,39,40,43)/t26-,30-/m1/s1
InChIKeyWFWYAVPJBMHHLW-PDDLMNHVSA-N
XLogP6.57
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504039) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc5ccccc5)cc4)CCCCC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is WFWYAVPJBMHHLW-PDDLMNHVSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-35(2,3)47-34(45)42-29-16-17-31(39-28(29)21-38-42)40-32(43)30-20-26(37)22-41(30)33(44)36(18-8-5-9-19-36)25-12-14-27(15-13-25)46-23-24-10-6-4-7-11-24/h4,6-7,10-17,21,26,30H,5,8-9,18-20,22-23H2,1-3H3,(H,39,40,43)/t26-,30-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 641.74 g/mol, XLogP of 6.57, 7 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)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).