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

C22H20F2N4O3 — CID 25161942

IUPACN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C22H20F2N4O3/c1-2-27(12-19(29)26-20-15(23)5-3-6-16(20)24)21(30)13-8-9-14-17(11-13)25-18-7-4-10-28(18)22(14)31/h3,5-6,8-9,11H,2,4,7,10,12H2,1H3,(H,26,29)
InChIKeyNHLJQEJSXXPCOW-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.72
Rot. Bonds5

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

N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 25161942) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID25161942
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C22H20F2N4O3/c1-2-27(12-19(29)26-20-15(23)5-3-6-16(20)24)21(30)13-8-9-14-17(11-13)25-18-7-4-10-28(18)22(14)31/h3,5-6,8-9,11H,2,4,7,10,12H2,1H3,(H,26,29)
InChIKeyNHLJQEJSXXPCOW-UHFFFAOYSA-N
XLogP2.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 25161942) is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is NHLJQEJSXXPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-2-27(12-19(29)26-20-15(23)5-3-6-16(20)24)21(30)13-8-9-14-17(11-13)25-18-7-4-10-28(18)22(14)31/h3,5-6,8-9,11H,2,4,7,10,12H2,1H3,(H,26,29).
What are the key properties of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 25161942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).