(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C27H19ClFN3O2 — CID 124787253

IUPAC(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESN#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C27H19ClFN3O2/c28-19-10-5-17(6-11-19)23-24(25(33)18-7-12-20(29)13-8-18)32-21-4-2-1-3-16(21)9-14-22(32)27(23,15-30)26(31)34/h1-14,22-24H,(H2,31,34)/t22-,23+,24+,27+/m0/s1
InChIKeyXWPIVQVLHHEYOD-ZOJNDGCKSA-N
MW471.92 g/mol
LogP4.73
Rot. Bonds4

About (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 124787253) has the molecular formula C27H19ClFN3O2 and a molecular weight of 471.92 g/mol. Its IUPAC name is (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID124787253
Molecular FormulaC27H19ClFN3O2
Molecular Weight471.92 g/mol
Exact Mass471.11
IUPAC Name(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESN#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C27H19ClFN3O2/c28-19-10-5-17(6-11-19)23-24(25(33)18-7-12-20(29)13-8-18)32-21-4-2-1-3-16(21)9-14-22(32)27(23,15-30)26(31)34/h1-14,22-24H,(H2,31,34)/t22-,23+,24+,27+/m0/s1
InChIKeyXWPIVQVLHHEYOD-ZOJNDGCKSA-N
XLogP4.73
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304305
(1R,2S,3S,3aR)-3-cyano-1-(4-fluorobenzoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 98401570
(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124817217
(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 100889992
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 26370891
(1R,2S,3R,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124818520
(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 26370963
(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1035883
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (CID 124787253) is (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21.
What is the InChIKey of (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is XWPIVQVLHHEYOD-ZOJNDGCKSA-N. The full InChI is InChI=1S/C27H19ClFN3O2/c28-19-10-5-17(6-11-19)23-24(25(33)18-7-12-20(29)13-8-18)32-21-4-2-1-3-16(21)9-14-22(32)27(23,15-30)26(31)34/h1-14,22-24H,(H2,31,34)/t22-,23+,24+,27+/m0/s1.
What are the key properties of (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 124787253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).