(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C27H16ClF2N3O — CID 1035883

IUPAC(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C27H16ClF2N3O/c28-19-5-3-6-20(30)23(19)24-25(26(34)17-8-11-18(29)12-9-17)33-21-7-2-1-4-16(21)10-13-22(33)27(24,14-31)15-32/h1-13,22,24-25H/t22-,24+,25-/m1/s1
InChIKeyQLEQIWOQMSMCRB-PZUNEJSGSA-N
MW471.89 g/mol
LogP5.90
Rot. Bonds3

About (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 1035883) has the molecular formula C27H16ClF2N3O and a molecular weight of 471.89 g/mol. Its IUPAC name is (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID1035883
Molecular FormulaC27H16ClF2N3O
Molecular Weight471.89 g/mol
Exact Mass471.09
IUPAC Name(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C27H16ClF2N3O/c28-19-5-3-6-20(30)23(19)24-25(26(34)17-8-11-18(29)12-9-17)33-21-7-2-1-4-16(21)10-13-22(33)27(24,14-31)15-32/h1-13,22,24-25H/t22-,24+,25-/m1/s1
InChIKeyQLEQIWOQMSMCRB-PZUNEJSGSA-N
XLogP5.90
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Related Compounds

1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756
2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304305
(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
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 18531657
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(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
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1R,2S,3aS)-1-benzoyl-2-naphthalen-1-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 92752712
(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56760917

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (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) is (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is QLEQIWOQMSMCRB-PZUNEJSGSA-N. The full InChI is InChI=1S/C27H16ClF2N3O/c28-19-5-3-6-20(30)23(19)24-25(26(34)17-8-11-18(29)12-9-17)33-21-7-2-1-4-16(21)10-13-22(33)27(24,14-31)15-32/h1-13,22,24-25H/t22-,24+,25-/m1/s1.
What are the key properties of (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 471.89 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aR)-2-(2-chloro-6-fluorophenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 1035883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).