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

C27H36FN3O4 — CID 137472122

IUPACtert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCCN1Cc2nccc(-c3ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(F)c3)c2C1=O
InChIInChI=1S/C27H36FN3O4/c1-8-31-15-21-23(24(31)32)19(11-12-29-21)18-9-10-22(20(28)13-18)34-16-27(7,14-17(2)3)30-25(33)35-26(4,5)6/h9-13,17H,8,14-16H2,1-7H3,(H,30,33)
InChIKeyJVTXEHJRKHQAHW-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.57
Rot. Bonds8

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

tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 137472122) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID137472122
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCCN1Cc2nccc(-c3ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(F)c3)c2C1=O
InChIInChI=1S/C27H36FN3O4/c1-8-31-15-21-23(24(31)32)19(11-12-29-21)18-9-10-22(20(28)13-18)34-16-27(7,14-17(2)3)30-25(33)35-26(4,5)6/h9-13,17H,8,14-16H2,1-7H3,(H,30,33)
InChIKeyJVTXEHJRKHQAHW-UHFFFAOYSA-N
XLogP5.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.57
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-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 137472122) is tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate is CCN1Cc2nccc(-c3ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(F)c3)c2C1=O.
What is the InChIKey of tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is JVTXEHJRKHQAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-8-31-15-21-23(24(31)32)19(11-12-29-21)18-9-10-22(20(28)13-18)34-16-27(7,14-17(2)3)30-25(33)35-26(4,5)6/h9-13,17H,8,14-16H2,1-7H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 485.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(6-ethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)-2-fluorophenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 137472122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).