tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C26H34FN3O4 — CID 137472117

IUPACtert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34FN3O4/c1-16(2)13-26(6,29-24(32)34-25(3,4)5)15-33-21-9-8-17(12-19(21)27)18-10-11-28-20-14-30(7)23(31)22(18)20/h8-12,16H,13-15H2,1-7H3,(H,29,32)
InChIKeyHEKJQXKNGMYICY-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 137472117) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID137472117
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Nametert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34FN3O4/c1-16(2)13-26(6,29-24(32)34-25(3,4)5)15-33-21-9-8-17(12-19(21)27)18-10-11-28-20-14-30(7)23(31)22(18)20/h8-12,16H,13-15H2,1-7H3,(H,29,32)
InChIKeyHEKJQXKNGMYICY-UHFFFAOYSA-N
XLogP5.18
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 137472117) is tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is HEKJQXKNGMYICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-16(2)13-26(6,29-24(32)34-25(3,4)5)15-33-21-9-8-17(12-19(21)27)18-10-11-28-20-14-30(7)23(31)22(18)20/h8-12,16H,13-15H2,1-7H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 471.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 137472117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).