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

C24H21F3N4O2 — CID 129135188

IUPAC4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)18-3-1-2-16(10-18)15-31-5-4-17(11-22(31)32)21-14-29-23-20(21)12-19(13-28-23)30-6-8-33-9-7-30/h1-5,10-14H,6-9,15H2,(H,28,29)
InChIKeyCFNYGDCUYCHPAQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.30
Rot. Bonds4

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

4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (PubChem CID 129135188) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
PubChem CID129135188
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)18-3-1-2-16(10-18)15-31-5-4-17(11-22(31)32)21-14-29-23-20(21)12-19(13-28-23)30-6-8-33-9-7-30/h1-5,10-14H,6-9,15H2,(H,28,29)
InChIKeyCFNYGDCUYCHPAQ-UHFFFAOYSA-N
XLogP4.30
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (CID 129135188) is 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is CFNYGDCUYCHPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)18-3-1-2-16(10-18)15-31-5-4-17(11-22(31)32)21-14-29-23-20(21)12-19(13-28-23)30-6-8-33-9-7-30/h1-5,10-14H,6-9,15H2,(H,28,29).
What are the key properties of 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 454.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 129135188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).