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

C32H36F3N5O5 — CID 59593292

IUPACtert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1
InChIInChI=1S/C32H36F3N5O5/c1-31(2,3)45-30(42)40(20-21-4-7-23(8-5-21)32(33,34)35)27-9-6-22(17-36-27)28(41)26-19-38-29-25(26)16-24(18-37-29)44-15-12-39-10-13-43-14-11-39/h4-9,16-19,28,41H,10-15,20H2,1-3H3,(H,37,38)
InChIKeyLQYIHWUWPZERAE-UHFFFAOYSA-N
MW627.66 g/mol
LogP5.71
Rot. Bonds9

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

tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 59593292) has the molecular formula C32H36F3N5O5 and a molecular weight of 627.66 g/mol. Its IUPAC name is tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID59593292
Molecular FormulaC32H36F3N5O5
Molecular Weight627.66 g/mol
Exact Mass627.27
IUPAC Nametert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1
InChIInChI=1S/C32H36F3N5O5/c1-31(2,3)45-30(42)40(20-21-4-7-23(8-5-21)32(33,34)35)27-9-6-22(17-36-27)28(41)26-19-38-29-25(26)16-24(18-37-29)44-15-12-39-10-13-43-14-11-39/h4-9,16-19,28,41H,10-15,20H2,1-3H3,(H,37,38)
InChIKeyLQYIHWUWPZERAE-UHFFFAOYSA-N
XLogP5.71
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 59593292) is tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)cn1.
What is the InChIKey of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LQYIHWUWPZERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O5/c1-31(2,3)45-30(42)40(20-21-4-7-23(8-5-21)32(33,34)35)27-9-6-22(17-36-27)28(41)26-19-38-29-25(26)16-24(18-37-29)44-15-12-39-10-13-43-14-11-39/h4-9,16-19,28,41H,10-15,20H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 627.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59593292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).