N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C23H21F3N4O3 — CID 25163716

IUPACN-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C23H21F3N4O3/c1-2-29(13-20(31)28-17-7-4-3-6-16(17)23(24,25)26)21(32)14-9-10-15-18(12-14)27-19-8-5-11-30(19)22(15)33/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,28,31)
InChIKeyLRFQMYGPGKESBQ-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.46
Rot. Bonds5

About N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 25163716) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID25163716
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C23H21F3N4O3/c1-2-29(13-20(31)28-17-7-4-3-6-16(17)23(24,25)26)21(32)14-9-10-15-18(12-14)27-19-8-5-11-30(19)22(15)33/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,28,31)
InChIKeyLRFQMYGPGKESBQ-UHFFFAOYSA-N
XLogP3.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 25163716) is N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is LRFQMYGPGKESBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-2-29(13-20(31)28-17-7-4-3-6-16(17)23(24,25)26)21(32)14-9-10-15-18(12-14)27-19-8-5-11-30(19)22(15)33/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,28,31).
What are the key properties of N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 25163716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).