tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate

C26H30FN3O3 — CID 90413349

IUPACtert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)C(C)(C)C3)cc12
InChIInChI=1S/C26H30FN3O3/c1-25(2,3)33-24(31)30-12-10-16(15-26(30,4)5)21-14-20-18(9-11-28-23(20)29-21)19-13-17(27)7-8-22(19)32-6/h7-11,13-14H,12,15H2,1-6H3,(H,28,29)
InChIKeyLEHSWAPMDQKSAS-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate

tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate (PubChem CID 90413349) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
PubChem CID90413349
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)C(C)(C)C3)cc12
InChIInChI=1S/C26H30FN3O3/c1-25(2,3)33-24(31)30-12-10-16(15-26(30,4)5)21-14-20-18(9-11-28-23(20)29-21)19-13-17(27)7-8-22(19)32-6/h7-11,13-14H,12,15H2,1-6H3,(H,28,29)
InChIKeyLEHSWAPMDQKSAS-UHFFFAOYSA-N
XLogP6.18
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridin-1-yl]acetic acid
CID 90411963
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
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate
CID 118897276
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
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
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
9-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-azaspiro[5.5]undec-9-ene
CID 90420806
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride
CID 161216939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)C(C)(C)C3)cc12.
What is the InChIKey of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate?
The InChIKey is LEHSWAPMDQKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-25(2,3)33-24(31)30-12-10-16(15-26(30,4)5)21-14-20-18(9-11-28-23(20)29-21)19-13-17(27)7-8-22(19)32-6/h7-11,13-14H,12,15H2,1-6H3,(H,28,29).
What are the key properties of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate is sourced from PubChem (CID 90413349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).