5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C27H28F3N5O2 — CID 59593302

IUPAC5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1
InChIInChI=1S/C27H28F3N5O2/c28-27(29,30)22-4-1-19(2-5-22)15-31-25-6-3-20(16-32-25)13-21-17-33-26-24(21)14-23(18-34-26)37-12-9-35-7-10-36-11-8-35/h1-6,14,16-18H,7-13,15H2,(H,31,32)(H,33,34)
InChIKeyFOGRODWURPXMFC-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.89
Rot. Bonds9

About 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 59593302) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID59593302
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1
InChIInChI=1S/C27H28F3N5O2/c28-27(29,30)22-4-1-19(2-5-22)15-31-25-6-3-20(16-32-25)13-21-17-33-26-24(21)14-23(18-34-26)37-12-9-35-7-10-36-11-8-35/h1-6,14,16-18H,7-13,15H2,(H,31,32)(H,33,34)
InChIKeyFOGRODWURPXMFC-UHFFFAOYSA-N
XLogP4.89
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 59593302) is 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1.
What is the InChIKey of 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is FOGRODWURPXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c28-27(29,30)22-4-1-19(2-5-22)15-31-25-6-3-20(16-32-25)13-21-17-33-26-24(21)14-23(18-34-26)37-12-9-35-7-10-36-11-8-35/h1-6,14,16-18H,7-13,15H2,(H,31,32)(H,33,34).
What are the key properties of 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 511.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 59593302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).