1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C26H19FN4O2 — CID 5304311

IUPAC1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESN#CC1(C(N)=O)C(c2cccnc2)C(C(=O)c2ccccc2)N2c3ccc(F)cc3C=CC21
InChIInChI=1S/C26H19FN4O2/c27-19-9-10-20-17(13-19)8-11-21-26(15-28,25(29)33)22(18-7-4-12-30-14-18)23(31(20)21)24(32)16-5-2-1-3-6-16/h1-14,21-23H,(H2,29,33)
InChIKeyVKWRUYWKUGSXHS-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.47
Rot. Bonds4

About 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 5304311) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID5304311
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC Name1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESN#CC1(C(N)=O)C(c2cccnc2)C(C(=O)c2ccccc2)N2c3ccc(F)cc3C=CC21
InChIInChI=1S/C26H19FN4O2/c27-19-9-10-20-17(13-19)8-11-21-26(15-28,25(29)33)22(18-7-4-12-30-14-18)23(31(20)21)24(32)16-5-2-1-3-6-16/h1-14,21-23H,(H2,29,33)
InChIKeyVKWRUYWKUGSXHS-UHFFFAOYSA-N
XLogP3.47
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (CID 5304311) is 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is N#CC1(C(N)=O)C(c2cccnc2)C(C(=O)c2ccccc2)N2c3ccc(F)cc3C=CC21.
What is the InChIKey of 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is VKWRUYWKUGSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2/c27-19-9-10-20-17(13-19)8-11-21-26(15-28,25(29)33)22(18-7-4-12-30-14-18)23(31(20)21)24(32)16-5-2-1-3-6-16/h1-14,21-23H,(H2,29,33).
What are the key properties of 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 5304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).