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

C30H34F3N5O5 — CID 142504311

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1
InChIKeyVNRBJNAWRYDEPC-AUSIDOKSSA-N
MW601.63 g/mol
LogP5.25
Rot. Bonds5

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

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504311) has the molecular formula C30H34F3N5O5 and a molecular weight of 601.63 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504311
Molecular FormulaC30H34F3N5O5
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1
InChIKeyVNRBJNAWRYDEPC-AUSIDOKSSA-N
XLogP5.25
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-(3-methoxyphenyl)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-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504311) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is VNRBJNAWRYDEPC-AUSIDOKSSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 601.63 g/mol, XLogP of 5.25, 5 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-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).