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

C37H39F3N6O6 — CID 142504178

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)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(NC(=O)OCc5ccccc5)cc4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C37H39F3N6O6/c1-35(2,3)52-34(50)46-28-13-14-30(43-27(28)20-41-46)44-31(47)29-19-25(38)21-45(29)32(48)36(15-17-37(39,40)18-16-36)24-9-11-26(12-10-24)42-33(49)51-22-23-7-5-4-6-8-23/h4-14,20,25,29H,15-19,21-22H2,1-3H3,(H,42,49)(H,43,44,47)/t25-,29-/m1/s1
InChIKeyHMTGDBFSRQXZAS-VAVYLYDRSA-N
MW720.75 g/mol
LogP6.99
Rot. Bonds7

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

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504178) has the molecular formula C37H39F3N6O6 and a molecular weight of 720.75 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)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-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504178
Molecular FormulaC37H39F3N6O6
Molecular Weight720.75 g/mol
Exact Mass720.29
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)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(NC(=O)OCc5ccccc5)cc4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C37H39F3N6O6/c1-35(2,3)52-34(50)46-28-13-14-30(43-27(28)20-41-46)44-31(47)29-19-25(38)21-45(29)32(48)36(15-17-37(39,40)18-16-36)24-9-11-26(12-10-24)42-33(49)51-22-23-7-5-4-6-8-23/h4-14,20,25,29H,15-19,21-22H2,1-3H3,(H,42,49)(H,43,44,47)/t25-,29-/m1/s1
InChIKeyHMTGDBFSRQXZAS-VAVYLYDRSA-N
XLogP6.99
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-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)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)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-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504178) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)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-[4-(phenylmethoxycarbonylamino)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-[4-(phenylmethoxycarbonylamino)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(NC(=O)OCc5ccccc5)cc4)CCC(F)(F)CC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is HMTGDBFSRQXZAS-VAVYLYDRSA-N. The full InChI is InChI=1S/C37H39F3N6O6/c1-35(2,3)52-34(50)46-28-13-14-30(43-27(28)20-41-46)44-31(47)29-19-25(38)21-45(29)32(48)36(15-17-37(39,40)18-16-36)24-9-11-26(12-10-24)42-33(49)51-22-23-7-5-4-6-8-23/h4-14,20,25,29H,15-19,21-22H2,1-3H3,(H,42,49)(H,43,44,47)/t25-,29-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 720.75 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).