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

C30H29FN4O3 — CID 121289766

IUPACtert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)35-14-15-37-24(19-35)18-34-13-12-26-27(34)16-25(21-6-4-20(17-32)5-7-21)28(33-26)22-8-10-23(31)11-9-22/h4-13,16,24H,14-15,18-19H2,1-3H3/t24-/m0/s1
InChIKeyQZOFULRGKMXMKC-DEOSSOPVSA-N
MW512.59 g/mol
LogP6.02
Rot. Bonds4

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

tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 121289766) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
PubChem CID121289766
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Nametert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)35-14-15-37-24(19-35)18-34-13-12-26-27(34)16-25(21-6-4-20(17-32)5-7-21)28(33-26)22-8-10-23(31)11-9-22/h4-13,16,24H,14-15,18-19H2,1-3H3/t24-/m0/s1
InChIKeyQZOFULRGKMXMKC-DEOSSOPVSA-N
XLogP6.02
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 121289765
tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
CID 167185398
4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 167185405
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 (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
CID 170961643
tert-butyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]morpholine-4-carboxylate
CID 66618582
tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate
CID 171773382
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 118917231
4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118152078
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
CID 156827778
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate (CID 121289766) is tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](Cn2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(C#N)cc4)cc32)C1.
What is the InChIKey of tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is QZOFULRGKMXMKC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)35-14-15-37-24(19-35)18-34-13-12-26-27(34)16-25(21-6-4-20(17-32)5-7-21)28(33-26)22-8-10-23(31)11-9-22/h4-13,16,24H,14-15,18-19H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 121289766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).