tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C32H34FN3O3 — CID 90421217

IUPACtert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C(C)C1)n2-c1ccc(C)cc1
InChIInChI=1S/C32H34FN3O3/c1-20-7-10-24(11-8-20)36-28(22-14-16-35(21(2)17-22)31(37)39-32(3,4)5)19-27-25(13-15-34-30(27)36)26-18-23(33)9-12-29(26)38-6/h7-15,18-19,21H,16-17H2,1-6H3
InChIKeyFUUUBHNVTYKORB-UHFFFAOYSA-N
MW527.64 g/mol
LogP7.56
Rot. Bonds4

About tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90421217) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90421217
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C(C)C1)n2-c1ccc(C)cc1
InChIInChI=1S/C32H34FN3O3/c1-20-7-10-24(11-8-20)36-28(22-14-16-35(21(2)17-22)31(37)39-32(3,4)5)19-27-25(13-15-34-30(27)36)26-18-23(33)9-12-29(26)38-6/h7-15,18-19,21H,16-17H2,1-6H3
InChIKeyFUUUBHNVTYKORB-UHFFFAOYSA-N
XLogP7.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 90420658
tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
CID 90420655
tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 118897231
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90411278
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
CID 90413349
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
CID 90413859
tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
CID 140653438
1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 90421083
2-(2,5-dihydropyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridine-1-carbonitrile
CID 90420725
tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90421217) is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C(C)C1)n2-c1ccc(C)cc1.
What is the InChIKey of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FUUUBHNVTYKORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-20-7-10-24(11-8-20)36-28(22-14-16-35(21(2)17-22)31(37)39-32(3,4)5)19-27-25(13-15-34-30(27)36)26-18-23(33)9-12-29(26)38-6/h7-15,18-19,21H,16-17H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90421217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).