N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

C25H21F3N4O2 — CID 170762251

IUPACN-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O2/c1-3-21(33)32(2)12-13-34-20-15-29-11-9-18(20)23-22(24-19(31-23)8-5-10-30-24)16-6-4-7-17(14-16)25(26,27)28/h3-11,14-15,31H,1,12-13H2,2H3
InChIKeyCJPYWNHOYWFQNC-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.33
Rot. Bonds7

About N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (PubChem CID 170762251) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
PubChem CID170762251
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC NameN-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O2/c1-3-21(33)32(2)12-13-34-20-15-29-11-9-18(20)23-22(24-19(31-23)8-5-10-30-24)16-6-4-7-17(14-16)25(26,27)28/h3-11,14-15,31H,1,12-13H2,2H3
InChIKeyCJPYWNHOYWFQNC-UHFFFAOYSA-N
XLogP5.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (CID 170762251) is N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is C=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The InChIKey is CJPYWNHOYWFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-3-21(33)32(2)12-13-34-20-15-29-11-9-18(20)23-22(24-19(31-23)8-5-10-30-24)16-6-4-7-17(14-16)25(26,27)28/h3-11,14-15,31H,1,12-13H2,2H3.
What are the key properties of N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide has a molecular weight of 466.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is sourced from PubChem (CID 170762251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).