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

C26H29FN4O4 — CID 90419879

IUPACtert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)N(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)31-14-15(11-21(31)24(32)30(4)5)20-13-19-17(9-10-28-23(19)29-20)18-12-16(27)7-8-22(18)34-6/h7-13,21H,14H2,1-6H3,(H,28,29)
InChIKeyOZUPUBDJATXJJO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.47
Rot. Bonds4

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

tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 90419879) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID90419879
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Nametert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)N(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)31-14-15(11-21(31)24(32)30(4)5)20-13-19-17(9-10-28-23(19)29-20)18-12-16(27)7-8-22(18)34-6/h7-13,21H,14H2,1-6H3,(H,28,29)
InChIKeyOZUPUBDJATXJJO-UHFFFAOYSA-N
XLogP4.47
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 90419879) is tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)N(C(=O)OC(C)(C)C)C3)cc12.
What is the InChIKey of tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is OZUPUBDJATXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)31-14-15(11-21(31)24(32)30(4)5)20-13-19-17(9-10-28-23(19)29-20)18-12-16(27)7-8-22(18)34-6/h7-13,21H,14H2,1-6H3,(H,28,29).
What are the key properties of tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylcarbamoyl)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90419879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).