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

C30H35F2N5O5 — CID 142504216

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1F
InChIInChI=1S/C30H35F2N5O5/c1-29(2,3)42-28(40)37-22-9-11-25(34-21(22)16-33-37)35-26(38)23-15-19(31)17-36(23)27(39)30(12-6-5-7-13-30)18-8-10-24(41-4)20(32)14-18/h8-11,14,16,19,23H,5-7,12-13,15,17H2,1-4H3,(H,34,35,38)/t19-,23-/m1/s1
InChIKeyLFYKRVQAYUTUFZ-AUSIDOKSSA-N
MW583.64 g/mol
LogP5.14
Rot. Bonds5

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

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504216) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504216
Molecular FormulaC30H35F2N5O5
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1F
InChIInChI=1S/C30H35F2N5O5/c1-29(2,3)42-28(40)37-22-9-11-25(34-21(22)16-33-37)35-26(38)23-15-19(31)17-36(23)27(39)30(12-6-5-7-13-30)18-8-10-24(41-4)20(32)14-18/h8-11,14,16,19,23H,5-7,12-13,15,17H2,1-4H3,(H,34,35,38)/t19-,23-/m1/s1
InChIKeyLFYKRVQAYUTUFZ-AUSIDOKSSA-N
XLogP5.14
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504216) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)cc1F.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is LFYKRVQAYUTUFZ-AUSIDOKSSA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-29(2,3)42-28(40)37-22-9-11-25(34-21(22)16-33-37)35-26(38)23-15-19(31)17-36(23)27(39)30(12-6-5-7-13-30)18-8-10-24(41-4)20(32)14-18/h8-11,14,16,19,23H,5-7,12-13,15,17H2,1-4H3,(H,34,35,38)/t19-,23-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 5.14, 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)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).