tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

C30H29FN4O2 — CID 121289765

IUPACtert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C30H29FN4O2/c1-30(2,3)37-29(36)35-14-12-21(19-35)18-34-15-13-26-27(34)16-25(22-6-4-20(17-32)5-7-22)28(33-26)23-8-10-24(31)11-9-23/h4-11,13,15-16,21H,12,14,18-19H2,1-3H3/t21-/m1/s1
InChIKeyAYJZIQZYHRTWLY-OAQYLSRUSA-N
MW496.59 g/mol
LogP6.64
Rot. Bonds4

About tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 121289765) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID121289765
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Nametert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C30H29FN4O2/c1-30(2,3)37-29(36)35-14-12-21(19-35)18-34-15-13-26-27(34)16-25(22-6-4-20(17-32)5-7-22)28(33-26)23-8-10-24(31)11-9-23/h4-11,13,15-16,21H,12,14,18-19H2,1-3H3/t21-/m1/s1
InChIKeyAYJZIQZYHRTWLY-OAQYLSRUSA-N
XLogP6.64
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 121289766
(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 118917231
tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
CID 167185398
tert-butyl (1S,5R)-6-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118152131
tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 118657445
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 167185405
tert-butyl (3S)-3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121289768
tert-butyl 3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118917307
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 153493420
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 121289765) is tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AYJZIQZYHRTWLY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-30(2,3)37-29(36)35-14-12-21(19-35)18-34-15-13-26-27(34)16-25(22-6-4-20(17-32)5-7-22)28(33-26)23-8-10-24(31)11-9-23/h4-11,13,15-16,21H,12,14,18-19H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121289765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).