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

C31H36FN5O6 — CID 142503998

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1
InChIInChI=1S/C31H36FN5O6/c1-30(2,3)43-29(41)37-23-12-13-25(34-22(23)17-33-37)35-26(38)24-16-21(32)18-36(24)28(40)31(14-6-5-7-15-31)20-10-8-19(9-11-20)27(39)42-4/h8-13,17,21,24H,5-7,14-16,18H2,1-4H3,(H,34,35,38)/t21-,24-/m1/s1
InChIKeyYHVVSRBLDJIRNV-ZJSXRUAMSA-N
MW593.66 g/mol
LogP4.78
Rot. Bonds5

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

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142503998) has the molecular formula C31H36FN5O6 and a molecular weight of 593.66 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)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-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142503998
Molecular FormulaC31H36FN5O6
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1
InChIInChI=1S/C31H36FN5O6/c1-30(2,3)43-29(41)37-23-12-13-25(34-22(23)17-33-37)35-26(38)24-16-21(32)18-36(24)28(40)31(14-6-5-7-15-31)20-10-8-19(9-11-20)27(39)42-4/h8-13,17,21,24H,5-7,14-16,18H2,1-4H3,(H,34,35,38)/t21-,24-/m1/s1
InChIKeyYHVVSRBLDJIRNV-ZJSXRUAMSA-N
XLogP4.78
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)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-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142503998) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)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-methoxycarbonylphenyl)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-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is YHVVSRBLDJIRNV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C31H36FN5O6/c1-30(2,3)43-29(41)37-23-12-13-25(34-22(23)17-33-37)35-26(38)24-16-21(32)18-36(24)28(40)31(14-6-5-7-15-31)20-10-8-19(9-11-20)27(39)42-4/h8-13,17,21,24H,5-7,14-16,18H2,1-4H3,(H,34,35,38)/t21-,24-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 4.78, 5 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-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142503998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).