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

C31H36F2N4O6 — CID 150290674

IUPACtert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C31H36F2N4O6/c1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19/h5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39)/t20-,24+/m0/s1
InChIKeyGHNHUWDFGFRDRN-GBXCKJPGSA-N
MW598.65 g/mol
LogP4.88
Rot. Bonds5

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

tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 150290674) has the molecular formula C31H36F2N4O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID150290674
Molecular FormulaC31H36F2N4O6
Molecular Weight598.65 g/mol
Exact Mass598.26
IUPAC Nametert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C31H36F2N4O6/c1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19/h5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39)/t20-,24+/m0/s1
InChIKeyGHNHUWDFGFRDRN-GBXCKJPGSA-N
XLogP4.88
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 150290674) is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is GHNHUWDFGFRDRN-GBXCKJPGSA-N. The full InChI is InChI=1S/C31H36F2N4O6/c1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19/h5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39)/t20-,24+/m0/s1.
What are the key properties of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 150290674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).