tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

C32H38FN5O5 — CID 69130249

IUPACtert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CF)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1
InChIInChI=1S/C32H38FN5O5/c1-32(2,3)43-31(40)38(21-23-6-4-22(17-33)5-7-23)28-9-8-24(18-34-28)29(39)27-20-36-30-26(27)16-25(19-35-30)42-15-12-37-10-13-41-14-11-37/h4-9,16,18-20,29,39H,10-15,17,21H2,1-3H3,(H,35,36)
InChIKeyRHZDJRVDZCEDRZ-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.16
Rot. Bonds10

About tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 69130249) has the molecular formula C32H38FN5O5 and a molecular weight of 591.68 g/mol. Its IUPAC name is tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID69130249
Molecular FormulaC32H38FN5O5
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Nametert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CF)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1
InChIInChI=1S/C32H38FN5O5/c1-32(2,3)43-31(40)38(21-23-6-4-22(17-33)5-7-23)28-9-8-24(18-34-28)29(39)27-20-36-30-26(27)16-25(19-35-30)42-15-12-37-10-13-41-14-11-37/h4-9,16,18-20,29,39H,10-15,17,21H2,1-3H3,(H,35,36)
InChIKeyRHZDJRVDZCEDRZ-UHFFFAOYSA-N
XLogP5.16
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (CID 69130249) is tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CF)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1.
What is the InChIKey of tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is RHZDJRVDZCEDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O5/c1-32(2,3)43-31(40)38(21-23-6-4-22(17-33)5-7-23)28-9-8-24(18-34-28)29(39)27-20-36-30-26(27)16-25(19-35-30)42-15-12-37-10-13-41-14-11-37/h4-9,16,18-20,29,39H,10-15,17,21H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 591.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(fluoromethyl)phenyl]methyl]-N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 69130249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).