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

C38H42F2N4O6 — CID 142504332

IUPACtert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C38H42F2N4O6/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45)/t28-,31+/m0/s1
InChIKeyMAEWAECHQBUDFI-QCENPCRXSA-N
MW688.77 g/mol
LogP7.10
Rot. Bonds8

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

tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 142504332) has the molecular formula C38H42F2N4O6 and a molecular weight of 688.77 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID142504332
Molecular FormulaC38H42F2N4O6
Molecular Weight688.77 g/mol
Exact Mass688.31
IUPAC Nametert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C38H42F2N4O6/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45)/t28-,31+/m0/s1
InChIKeyMAEWAECHQBUDFI-QCENPCRXSA-N
XLogP7.10
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 142504332) is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is MAEWAECHQBUDFI-QCENPCRXSA-N. The full InChI is InChI=1S/C38H42F2N4O6/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45)/t28-,31+/m0/s1.
What are the key properties of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 688.77 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).