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

C25H27FN4O6S — CID 90419877

IUPACtert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)NS(C)(=O)=O)N(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C25H27FN4O6S/c1-25(2,3)36-24(32)30-13-14(10-20(30)23(31)29-37(5,33)34)19-12-18-16(8-9-27-22(18)28-19)17-11-15(26)6-7-21(17)35-4/h6-12,20H,13H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyPUGLZYIYPWNWCP-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.46
Rot. Bonds5

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

tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 90419877) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID90419877
Molecular FormulaC25H27FN4O6S
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Nametert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)NS(C)(=O)=O)N(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C25H27FN4O6S/c1-25(2,3)36-24(32)30-13-14(10-20(30)23(31)29-37(5,33)34)19-12-18-16(8-9-27-22(18)28-19)17-11-15(26)6-7-21(17)35-4/h6-12,20H,13H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyPUGLZYIYPWNWCP-UHFFFAOYSA-N
XLogP3.46
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate (CID 90419877) is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)NS(C)(=O)=O)N(C(=O)OC(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]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is PUGLZYIYPWNWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6S/c1-25(2,3)36-24(32)30-13-14(10-20(30)23(31)29-37(5,33)34)19-12-18-16(8-9-27-22(18)28-19)17-11-15(26)6-7-21(17)35-4/h6-12,20H,13H2,1-5H3,(H,27,28)(H,29,31).
What are the key properties of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-(methylsulfonylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90419877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).