(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile

C31H34Cl2F2N4O2 — CID 56932700

IUPAC(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile
SMILESCC(=O)N1CCC(N2CN3[C@@H](CC(C)(C)C)[C@](C#N)(c4ccc(Cl)cc4F)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)CC1
InChIInChI=1S/C31H34Cl2F2N4O2/c1-18(40)37-12-10-20(11-13-37)38-17-39-25(15-30(2,3)4)31(16-36,22-9-8-19(32)14-24(22)34)26(28(39)29(38)41)21-6-5-7-23(33)27(21)35/h5-9,14,20,25-26,28H,10-13,15,17H2,1-4H3/t25-,26-,28+,31-/m0/s1
InChIKeySEWBQZDWPXSERF-QBEYULMJSA-N
MW603.54 g/mol
LogP6.12
Rot. Bonds4

About (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile

(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile (PubChem CID 56932700) has the molecular formula C31H34Cl2F2N4O2 and a molecular weight of 603.54 g/mol. Its IUPAC name is (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile.

Molecular Properties

Compound Name(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile
PubChem CID56932700
Molecular FormulaC31H34Cl2F2N4O2
Molecular Weight603.54 g/mol
Exact Mass602.20
IUPAC Name(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile
SMILESCC(=O)N1CCC(N2CN3[C@@H](CC(C)(C)C)[C@](C#N)(c4ccc(Cl)cc4F)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)CC1
InChIInChI=1S/C31H34Cl2F2N4O2/c1-18(40)37-12-10-20(11-13-37)38-17-39-25(15-30(2,3)4)31(16-36,22-9-8-19(32)14-24(22)34)26(28(39)29(38)41)21-6-5-7-23(33)27(21)35/h5-9,14,20,25-26,28H,10-13,15,17H2,1-4H3/t25-,26-,28+,31-/m0/s1
InChIKeySEWBQZDWPXSERF-QBEYULMJSA-N
XLogP6.12
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile with MolForge

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Related Compounds

8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 66688319
1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 175872531
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile
CID 67124008
[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate
CID 151854621
2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 51355303
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296966
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 56602582
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 87378276
4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123490694

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile?
The IUPAC name of (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile (CID 56932700) is (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile.
What is the SMILES notation for (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile?
The canonical SMILES for (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile is CC(=O)N1CCC(N2CN3[C@@H](CC(C)(C)C)[C@](C#N)(c4ccc(Cl)cc4F)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)CC1.
What is the InChIKey of (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile?
The InChIKey is SEWBQZDWPXSERF-QBEYULMJSA-N. The full InChI is InChI=1S/C31H34Cl2F2N4O2/c1-18(40)37-12-10-20(11-13-37)38-17-39-25(15-30(2,3)4)31(16-36,22-9-8-19(32)14-24(22)34)26(28(39)29(38)41)21-6-5-7-23(33)27(21)35/h5-9,14,20,25-26,28H,10-13,15,17H2,1-4H3/t25-,26-,28+,31-/m0/s1.
What are the key properties of (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile?
(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile has a molecular weight of 603.54 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile is sourced from PubChem (CID 56932700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).